From fe04d57dfcede0e9cde0da52f7eeea0ef7ef6381 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 15 May 2024 16:01:48 -0700 Subject: [PATCH 01/59] complete refactor to PMG input sets for vasp --- src/atomate2/vasp/files.py | 2 +- src/atomate2/vasp/sets/base.py | 1236 ++++-------------------------- src/atomate2/vasp/sets/core.py | 344 ++------- src/atomate2/vasp/sets/defect.py | 97 +-- src/atomate2/vasp/sets/eos.py | 237 +----- src/atomate2/vasp/sets/matpes.py | 74 +- src/atomate2/vasp/sets/mp.py | 122 ++- 7 files changed, 288 insertions(+), 1824 deletions(-) diff --git a/src/atomate2/vasp/files.py b/src/atomate2/vasp/files.py index d5c8c532f6..d24cefd5c7 100644 --- a/src/atomate2/vasp/files.py +++ b/src/atomate2/vasp/files.py @@ -201,4 +201,4 @@ def write_vasp_input_set( Path(filename).unlink() logger.info("Writing VASP input set.") - vis.write_input(directory, potcar_spec=potcar_spec, **kwargs) + vis.write_input(directory, **kwargs) diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 89b3e3dd19..b6a2624037 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -2,29 +2,18 @@ from __future__ import annotations -import glob -import os -import warnings -from copy import deepcopy from dataclasses import dataclass, field from importlib.resources import files as get_mod_path -from itertools import groupby from pathlib import Path -from typing import TYPE_CHECKING, Any +from typing import TYPE_CHECKING, Literal -import numpy as np from monty.io import zopen from monty.serialization import loadfn -from pymatgen.electronic_structure.core import Magmom -from pymatgen.io.core import InputGenerator, InputSet -from pymatgen.io.vasp import Incar, Kpoints, Outcar, Poscar, Potcar, Vasprun +from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar, VaspInput from pymatgen.io.vasp.sets import ( - BadInputSetWarning, - get_valid_magmom_struct, - get_vasprun_outcar, + DictSet, + UserPotcarFunctional, ) -from pymatgen.symmetry.analyzer import SpacegroupAnalyzer -from pymatgen.symmetry.bandstructure import HighSymmKpath from atomate2 import SETTINGS @@ -35,86 +24,150 @@ _BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") - -class VaspInputSet(InputSet): +@dataclass +class VaspInputGenerator(DictSet): """ - A class to represent a set of VASP inputs. - - Parameters - ---------- - incar - An Incar object. - kpoints - A Kpoints object. - poscar - A Poscar object. - potcar - A list of Potcar objects. - optional_files - Other input files supplied as a dict of ``{filename: object}``. The objects - should follow standard pymatgen conventions in implementing an ``as_dict()`` - and ``from_dict`` method. + Concrete implementation of VaspInputSet that is initialized from a dict + settings. This allows arbitrary settings to be input. In general, + this is rarely used directly unless there is a source of settings in yaml + format (e.g., from a REST interface). It is typically used by other + VaspInputSets for initialization. + + Special consideration should be paid to the way the MAGMOM initialization + for the INCAR is done. The initialization differs depending on the type of + structure and the configuration settings. The order in which the magmom is + determined is as follows: + + 1. If the site itself has a magmom setting (i.e. site.properties["magmom"] = float), + that is used. This can be set with structure.add_site_property(). + 2. If the species of the site has a spin setting, that is used. This can be set + with structure.add_spin_by_element(). + 3. If the species itself has a particular setting in the config file, that + is used, e.g. Mn3+ may have a different magmom than Mn4+. + 4. Lastly, the element symbol itself is checked in the config file. If + there are no settings, a default value of 0.6 is used. + + Args: + structure (Structure): The Structure to create inputs for. If None, the input + set is initialized without a Structure but one must be set separately before + the inputs are generated. + config_dict (dict): The config dictionary to use. + files_to_transfer (dict): A dictionary of {filename: filepath}. This allows the + transfer of files from a previous calculation. + user_incar_settings (dict): User INCAR settings. This allows a user to override + INCAR settings, e.g. setting a different MAGMOM for various elements or + species. Note that in the new scheme, ediff_per_atom and hubbard_u are no + longer args. Instead, the CONFIG supports EDIFF_PER_ATOM and EDIFF keys. + The former scales with # of atoms, the latter does not. If both are present, + EDIFF is preferred. To force such settings, just supply + user_incar_settings={"EDIFF": 1e-5, "LDAU": False} for example. The keys + 'LDAUU', 'LDAUJ', 'LDAUL' are special cases since pymatgen defines different + values depending on what anions are present in the structure, so these keys + can be defined in one of two ways, e.g. either {"LDAUU":{"O":{"Fe":5}}} to + set LDAUU for Fe to 5 in an oxide, or {"LDAUU":{"Fe":5}} to set LDAUU to 5 + regardless of the input structure. If a None value is given, that key is + unset. For example, {"ENCUT": None} will remove ENCUT from the + incar settings. Finally, KSPACING is a special setting and can be set to + "auto" in which the KSPACING is set automatically based on the band gap. + user_kpoints_settings (dict or Kpoints): Allow user to override kpoints setting + by supplying a dict. e.g. {"reciprocal_density": 1000}. User can also + supply Kpoints object. + user_potcar_settings (dict): Allow user to override POTCARs. e.g. {"Gd": + "Gd_3"}. This is generally not recommended. + constrain_total_magmom (bool): Whether to constrain the total magmom (NUPDOWN in + INCAR) to be the sum of the expected MAGMOM for all species. + sort_structure (bool): Whether to sort the structure (using the default sort + order of electronegativity) before generating input files. Defaults to True, + the behavior you would want most of the time. This ensures that similar + atomic species are grouped together. + user_potcar_functional (str): Functional to use. Default (None) is to use the + functional in the config dictionary. Valid values: "PBE", "PBE_52", + "PBE_54", "LDA", "LDA_52", "LDA_54", "PW91", "LDA_US", "PW91_US". + force_gamma (bool): Force gamma centered kpoint generation. Default (False) is + to use the Automatic Density kpoint scheme, which will use the Gamma + centered generation scheme for hexagonal cells, and Monkhorst-Pack otherwise. + reduce_structure (None/str): Before generating the input files, generate the + reduced structure. Default (None), does not alter the structure. Valid + values: None, "niggli", "LLL". + vdw: Adds default parameters for van-der-Waals functionals supported by VASP to + INCAR. Supported functionals are: DFT-D2, undamped DFT-D3, DFT-D3 with + Becke-Jonson damping, Tkatchenko-Scheffler, Tkatchenko-Scheffler with + iterative Hirshfeld partitioning, MBD@rSC, dDsC, Dion's vdW-DF, DF2, optPBE, + optB88, optB86b and rVV10. + use_structure_charge (bool): If set to True, then the overall charge of the + structure (structure.charge) is used to set the NELECT variable in the + INCAR. Default is False. + standardize (float): Whether to standardize to a primitive standard cell. + Defaults to False. + sym_prec (float): Tolerance for symmetry finding. + international_monoclinic (bool): Whether to use international convention (vs + Curtarolo) for monoclinic. Defaults True. + validate_magmom (bool): Ensure that the missing magmom values are filled in with + the VASP default value of 1.0. + inherit_incar (bool): Whether to inherit INCAR settings from previous + calculation. This might be useful to port Custodian fixes to child jobs but + can also be dangerous e.g. when switching from GGA to meta-GGA or relax to + static jobs. Defaults to True. + auto_ismear (bool): If true, the values for ISMEAR and SIGMA will be set + automatically depending on the bandgap of the system. If the bandgap is not + known (e.g., there is no previous VASP directory) then ISMEAR=0 and + SIGMA=0.2; if the bandgap is zero (a metallic system) then ISMEAR=2 and + SIGMA=0.2; if the system is an insulator, then ISMEAR=-5 (tetrahedron + smearing). Note, this only works when generating the input set from a + previous VASP directory. + auto_ispin (bool) = False: + If generating input set from a previous calculation, this controls whether + to disable magnetisation (ISPIN = 1) if the absolute value of all magnetic + moments are less than 0.02. + auto_lreal (bool) = False: + If True, automatically use the VASP recommended LREAL based on cell size. + auto_metal_kpoints + If true and the system is metallic, try and use ``reciprocal_density_metal`` + instead of ``reciprocal_density`` for metallic systems. Note, this only works + if the bandgap is not None. + bandgap_tol (float): Tolerance for determining if a system is metallic when + KSPACING is set to "auto". If the bandgap is less than this value, the + system is considered metallic. Defaults to 1e-4 (eV). + bandgap (float): Used for determining KSPACING if KSPACING == "auto" or + ISMEAR if auto_ismear == True. Set automatically when using from_prev_calc. + prev_incar (str or dict): Previous INCAR used for setting parent INCAR when + inherit_incar == True. Set automatically when using from_prev_calc. + prev_kpoints (str or Kpoints): Previous Kpoints. Set automatically when using + from_prev_calc. """ - def __init__( - self, - incar: Incar, - poscar: Poscar, - potcar: Potcar | list[str], - kpoints: Kpoints | None = None, - optional_files: dict | None = None, - ) -> None: - self.incar = incar - self.poscar = poscar - self.potcar = potcar - self.kpoints = kpoints - self.optional_files = optional_files or {} - - def write_input( - self, - directory: str | Path, - make_dir: bool = True, - overwrite: bool = True, - potcar_spec: bool = False, - ) -> None: - """Write VASP input files to a directory. - - Parameters - ---------- - directory - Directory to write input files to. - make_dir - Whether to create the directory if it does not already exist. - overwrite - Whether to overwrite an input file if it already exists. - """ - directory = Path(directory) - if make_dir: - os.makedirs(directory, exist_ok=True) - - inputs = {"INCAR": self.incar, "KPOINTS": self.kpoints, "POSCAR": self.poscar} - inputs.update(self.optional_files) - - if isinstance(self.potcar, Potcar): - inputs["POTCAR"] = self.potcar - else: - inputs["POTCAR.spec"] = "\n".join(self.potcar) + structure: Structure | None = None + config_dict: dict = field(default_factory=_BASE_VASP_SET) + files_to_transfer: dict = field(default_factory=dict) + user_incar_settings: dict = field(default_factory=dict) + user_kpoints_settings: dict = field(default_factory=dict) + user_potcar_settings: dict = field(default_factory=dict) + constrain_total_magmom: bool = False + sort_structure: bool = True + user_potcar_functional: UserPotcarFunctional = None + force_gamma: bool = False + reduce_structure: Literal["niggli", "LLL"] | None = None + vdw: str | None = None + use_structure_charge: bool = False + standardize: bool = False + sym_prec: float = SETTINGS.SYMPREC + international_monoclinic: bool = True + validate_magmom: bool = True + inherit_incar: bool | list[str] = SETTINGS.VASP_INHERIT_INCAR + auto_ismear: bool = False + auto_ispin: bool = False + auto_lreal: bool = False + auto_metal_kpoints: bool = False + bandgap_tol: float = SETTINGS.BANDGAP_TOL + bandgap: float | None = None + prev_incar: str | dict | None = None + prev_kpoints: str | Kpoints | None = None - for key, val in inputs.items(): - if val is not None and (overwrite or not (directory / key).exists()): - with zopen(directory / key, mode="wt") as file: - if isinstance(val, Poscar): - # write POSCAR with more significant figures - file.write(val.get_str(significant_figures=16)) - else: - file.write(str(val)) - elif not overwrite and (directory / key).exists(): - raise FileExistsError(f"{directory / key} already exists.") @staticmethod def from_directory( directory: str | Path, optional_files: dict = None - ) -> VaspInputSet: + ) -> VaspInput: """Load a set of VASP inputs from a directory. Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read @@ -144,998 +197,19 @@ def from_directory( for name, obj in optional_files.items(): optional_inputs[name] = obj.from_file(directory / name) - return VaspInputSet(**inputs, optional_files=optional_inputs) - - @property - def is_valid(self) -> bool: - """Whether the input set is valid.""" - if self.incar.get("KSPACING", 0) > 0.5 and self.incar.get("ISMEAR", 0) == -5: - warnings.warn( - "Large KSPACING value detected with ISMEAR=-5. Ensure that VASP " - "generates enough KPOINTS, lower KSPACING, or set ISMEAR=0", - BadInputSetWarning, - stacklevel=1, - ) - - ismear = self.incar.get("ISMEAR", 1) - sigma = self.incar.get("SIGMA", 0.2) - if ( - all(elem.is_metal for elem in self.poscar.structure.composition) - and self.incar.get("NSW", 0) > 0 - and (ismear < 0 or (ismear == 0 and sigma > 0.05)) - ): - ismear_docs = "https://www.vasp.at/wiki/index.php/ISMEAR" - msg = "" - if ismear < 0: - msg = f"Relaxation of likely metal with ISMEAR < 0 ({ismear})." - elif ismear == 0 and sigma > 0.05: - msg = f"ISMEAR = 0 with a small SIGMA ({sigma}) detected." - warnings.warn( - f"{msg} See VASP recommendations on ISMEAR for metals ({ismear_docs}).", - BadInputSetWarning, - stacklevel=1, - ) - - algo = self.incar.get("ALGO", "Normal") - if self.incar.get("LHFCALC") and algo not in ("Normal", "All", "Damped"): - warnings.warn( - "Hybrid functionals only support Algo = All, Damped, or Normal.", - BadInputSetWarning, - stacklevel=1, - ) - - if not self.incar.get("LASPH") and ( - self.incar.get("METAGGA") - or self.incar.get("LHFCALC") - or self.incar.get("LDAU") - or self.incar.get("LUSE_VDW") - ): - msg = "LASPH = True should be set for +U, meta-GGAs, hybrids, and vdW-DFT" - warnings.warn(msg, BadInputSetWarning, stacklevel=1) - - return True - - -@dataclass -class VaspInputGenerator(InputGenerator): - """ - A class to generate VASP input sets. - - .. Note:: - Get the magmoms using the following precedence. - - 1. user incar settings - 2. magmoms in input struct - 3. spins in input struct - 4. job config dict - 5. set all magmoms to 0.6 - - Parameters - ---------- - user_incar_settings - User INCAR settings. This allows a user to override INCAR settings, e.g., - setting a different MAGMOM for various elements or species. The config_dict - supports EDIFF_PER_ATOM and EDIFF keys. The former scales with # of atoms, the - latter does not. If both are present, EDIFF is preferred. To force such - settings, just supply user_incar_settings={"EDIFF": 1e-5, "LDAU": False} for - example. The keys 'LDAUU', 'LDAUJ', 'LDAUL' are special cases since pymatgen - defines different values depending on what anions are present in the structure, - so these keys can be defined in one of two ways, e.g. either - {"LDAUU":{"O":{"Fe":5}}} to set LDAUU for Fe to 5 in an oxide, or - {"LDAUU":{"Fe":5}} to set LDAUU to 5 regardless of the input structure. - To set magmoms, pass a dict mapping the strings of species to magnetic - moments, e.g. {"MAGMOM": {"Co": 1}} or {"MAGMOM": {"Fe2+,spin=4": 3.7}} in the - case of a site with Species("Fe2+", spin=4). - If None is given, that key is unset. For example, {"ENCUT": None} will remove - ENCUT from the incar settings. - user_kpoints_settings - Allow user to override kpoints setting by supplying a dict. E.g., - ``{"reciprocal_density": 1000}``. User can also supply a Kpoints object. - user_potcar_settings - Allow user to override POTCARs. E.g., {"Gd": "Gd_3"}. - user_potcar_functional - Functional to use. Default is to use the functional in the config dictionary. - Valid values: "PBE", "PBE_52", "PBE_54", "PBE_64", "LDA", "LDA_52", "LDA_54", - "LDA_64", "PW91", "LDA_US", "PW91_US". - auto_ismear - If true, the values for ISMEAR and SIGMA will be set automatically depending - on the bandgap of the system. If the bandgap is not known (e.g., there is no - previous VASP directory) then ISMEAR=0 and SIGMA=0.2; if the bandgap is zero (a - metallic system) then ISMEAR=2 and SIGMA=0.2; if the system is an insulator, - then ISMEAR=-5 (tetrahedron smearing). Note, this only works when generating the - input set from a previous VASP directory. - auto_ispin - If generating input set from a previous calculation, this controls whether - to disable magnetisation (ISPIN = 1) if the absolute value of all magnetic - moments are less than 0.02. - auto_lreal - If True, automatically use the VASP recommended LREAL based on cell size. - auto_metal_kpoints - If true and the system is metallic, try and use ``reciprocal_density_metal`` - instead of ``reciprocal_density`` for metallic systems. Note, this only works - when generating the input set from a previous VASP directory. - auto_kspacing - If true, automatically use the VASP recommended KSPACING based on bandgap, - i.e. higher kpoint spacing for insulators than metals. Can be boolean or float. - If a float, the value will be interpreted as the bandgap in eV to use for the - KSPACING calculation. - constrain_total_magmom - Whether to constrain the total magmom (NUPDOWN in INCAR) to be the sum of the - initial MAGMOM guess for all species. - validate_magmom - Ensure that missing magmom values are filled in with the default value of 1.0. - use_structure_charge - If set to True, then the overall charge of the structure (``structure.charge``) - is used to set NELECT. - sort_structure - Whether to sort the structure (using the default sort order of - electronegativity) before generating input files. Defaults to True, the behavior - you would want most of the time. This ensures that similar atomic species are - grouped together. - force_gamma - Force gamma centered kpoint generation. - vdw - Adds default parameters for van-der-Waals functionals supported by VASP to - INCAR. Supported functionals are: DFT-D2, undamped DFT-D3, DFT-D3 with - Becke-Jonson damping, Tkatchenko-Scheffler, Tkatchenko-Scheffler with iterative - Hirshfeld partitioning, MBD@rSC, dDsC, Dion's vdW-DF, DF2, optPBE, optB88, - optB86b and rVV10. - symprec - Tolerance for symmetry finding, used for line mode band structure k-points. - config_dict - The config dictionary to use containing the base input set settings. - inherit_incar - Whether to inherit INCAR settings from previous calculation. This might be - useful to port Custodian fixes to child jobs but can also be dangerous e.g. - when switching from GGA to meta-GGA or relax to static jobs. Defaults to True. - """ - - user_incar_settings: dict = field(default_factory=dict) - user_kpoints_settings: dict | Kpoints = field(default_factory=dict) - user_potcar_settings: dict = field(default_factory=dict) - user_potcar_functional: str = None - auto_ismear: bool = True - auto_ispin: bool = False - auto_lreal: bool = False - auto_kspacing: bool | float = False - auto_metal_kpoints: bool = True - constrain_total_magmom: bool = False - validate_magmom: bool = True - use_structure_charge: bool = False - sort_structure: bool = True - force_gamma: bool = True - symprec: float = SETTINGS.SYMPREC - vdw: str = None - # copy _BASE_VASP_SET to ensure each class instance has its own copy - # otherwise in-place changes can affect other instances - config_dict: dict = field(default_factory=lambda: _BASE_VASP_SET) - inherit_incar: bool = None - - def __post_init__(self) -> None: - """Post init formatting of arguments.""" - self.vdw = None if self.vdw is None else self.vdw.lower() - - if self.user_incar_settings.get("KSPACING") and self.user_kpoints_settings: - warnings.warn( - "You have specified KSPACING and also supplied kpoints settings. " - "KSPACING only has effect when there is no KPOINTS file. Since both " - "settings were given, pymatgen will generate a KPOINTS file and ignore " - "KSPACING. Remove the `user_kpoints_settings` argument to enable " - "KSPACING.", - BadInputSetWarning, - stacklevel=1, - ) - - if self.vdw: - from pymatgen.io.vasp.sets import MODULE_DIR as PMG_SET_DIR - - vdw_par = loadfn(PMG_SET_DIR / "vdW_parameters.yaml") - if self.vdw not in vdw_par: - raise KeyError( - "Invalid or unsupported van-der-Waals functional. Supported " - f"functionals are {list(vdw_par)}" - ) - self.config_dict["INCAR"].update(vdw_par[self.vdw]) - - # read the POTCAR_FUNCTIONAL from the .yaml - self.potcar_functional = self.config_dict.get("POTCAR_FUNCTIONAL", "PS") - - # warn if a user is overriding POTCAR_FUNCTIONAL - if ( - self.user_potcar_functional - and self.user_potcar_functional != self.potcar_functional - ): - warnings.warn( - "Overriding the POTCAR functional is generally not recommended " - "as it can significantly affect the results of calculations and " - "compatibility with other calculations done with the same input set. " - "Note that some POTCAR symbols specified in the configuration file may " - "not be available in the selected functional.", - BadInputSetWarning, - stacklevel=1, - ) - self.potcar_functional = self.user_potcar_functional - - if self.user_potcar_settings: - warnings.warn( - "Overriding POTCARs is generally not recommended as it can " - "significantly affect the results of calculations and compatibility " - "with other calculations done with the same input set. In many " - "instances, it is better to write a subclass of a desired input set and" - " override the POTCAR in the subclass to be explicit on the " - "differences.", - BadInputSetWarning, - stacklevel=1, - ) - for k, v in self.user_potcar_settings.items(): - self.config_dict["POTCAR"][k] = v - - if self.inherit_incar is None: - self.inherit_incar = SETTINGS.VASP_INHERIT_INCAR - - def get_input_set( - self, - structure: Structure = None, - prev_dir: str | Path = None, - potcar_spec: bool = False, - ) -> VaspInputSet: - """Get a VASP input set. - - Note, if both ``structure`` and ``prev_dir`` are set, then the structure - specified will be preferred over the final structure from the last VASP run. - - Parameters - ---------- - structure - A structure. - prev_dir - A previous directory to generate the input set from. - potcar_spec - Instead of generating a Potcar object, use a list of potcar symbols. This - will be written as a "POTCAR.spec" file. This is intended to help sharing an - input set with people who might not have a license to specific Potcar files. - Given a "POTCAR.spec", the specific POTCAR file can be re-generated using - pymatgen with the "generate_potcar" function in the pymatgen CLI. - - Returns - ------- - VaspInputSet - A VASP input set. - """ - structure, prev_incar, bandgap, ispin, vasprun, outcar = self._get_previous( - structure, prev_dir + return VaspInput( + incar = inputs["INCAR"], + kpoints = inputs["KPOINTS"], + poscar = inputs["POSCAR"], + potcar = inputs["POTCAR"], + optional_files = optional_inputs ) - prev_incar = prev_incar if self.inherit_incar else {} - kwds = { - "structure": structure, - "prev_incar": prev_incar, - "bandgap": bandgap, - "vasprun": vasprun, - "outcar": outcar, - } - incar_updates = self.get_incar_updates(**kwds) - kpoints_updates = self.get_kpoints_updates(**kwds) - kspacing = self._kspacing(incar_updates) - kpoints = self._get_kpoints(structure, kpoints_updates, kspacing, bandgap) - incar = self._get_incar( - structure, - kpoints, - prev_incar, - incar_updates, - bandgap=bandgap, - ispin=ispin, - ) - site_properties = structure.site_properties - poscar = Poscar( - structure, - velocities=site_properties.get("velocities"), - predictor_corrector=site_properties.get("predictor_corrector"), - predictor_corrector_preamble=structure.properties.get( - "predictor_corrector_preamble" - ), - lattice_velocities=structure.properties.get("lattice_velocities"), - ) - return VaspInputSet( - incar=incar, - kpoints=kpoints, - poscar=poscar, - potcar=self._get_potcar(structure, potcar_spec=potcar_spec), - ) - - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = 0.0, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: - """Get updates to the INCAR for this calculation type. - - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns - ------- - dict - A dictionary of updates to apply. - """ - raise NotImplementedError - - def get_kpoints_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = 0.0, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: - """Get updates to the kpoints configuration for this calculation type. - - Note, these updates will be ignored if the user has set user_kpoint_settings. - - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns - ------- - dict - A dictionary of updates to apply to the KPOINTS config. - """ - return {} - - def get_nelect(self, structure: Structure) -> float: - """Get the default number of electrons for a given structure. - - Parameters - ---------- - structure - A structure. - - Returns - ------- - float - Number of electrons for the structure. - """ - potcar = self._get_potcar(structure, potcar_spec=False) - map_elem_electrons = {p.element: p.nelectrons for p in potcar} - comp = structure.composition.element_composition - n_electrons = sum( - num_atoms * map_elem_electrons[str(el)] for el, num_atoms in comp.items() - ) - - return n_electrons - (structure.charge if self.use_structure_charge else 0) - - def _get_previous( - self, structure: Structure = None, prev_dir: str | Path = None - ) -> tuple: - """Load previous calculation outputs and decide which structure to use.""" - if structure is None and prev_dir is None: - raise ValueError("Either structure or prev_dir must be set") - - prev_incar = {} - prev_structure = None - vasprun = None - outcar = None - bandgap = None - ispin = None - if prev_dir: - vasprun, outcar = get_vasprun_outcar(prev_dir) - - path_prev_dir = Path(prev_dir) - - # CONTCAR is already renamed POSCAR - contcars = list(glob.glob(str(path_prev_dir / "POSCAR*"))) - contcar_file_fullpath = str(path_prev_dir / "POSCAR") - contcar_file = ( - contcar_file_fullpath - if contcar_file_fullpath in contcars - else max(contcars) - ) - contcar = Poscar.from_file(contcar_file) - - if vasprun.efermi is None: - # VASP doesn't output efermi in vasprun if IBRION = 1 - vasprun.efermi = outcar.efermi - - bs = vasprun.get_band_structure(efermi="smart") - prev_incar = vasprun.incar - # use structure from CONTCAR as it is written to greater - # precision than in the vasprun - prev_structure = contcar.structure - bandgap = 0 if bs.is_metal() else bs.get_band_gap()["energy"] - - if self.auto_ispin: - # turn off spin when magmom for every site is smaller than 0.02. - ispin = _get_ispin(vasprun, outcar) - - structure = structure if structure is not None else prev_structure - structure = self._get_structure(structure) - - return structure, prev_incar, bandgap, ispin, vasprun, outcar - - def _get_structure(self, structure: Structure) -> Structure: - """Get the standardized structure.""" - for site in structure: - if "magmom" in site.properties and isinstance( - site.properties["magmom"], Magmom - ): - # required to fix bug in get_valid_magmom_struct - site.properties["magmom"] = list(site.properties["magmom"]) - - if self.sort_structure: - structure = structure.get_sorted_structure() - - if self.validate_magmom: - get_valid_magmom_struct(structure, spin_mode="auto", inplace=True) - return structure - - def _get_potcar(self, structure: Structure, potcar_spec: bool = False) -> Potcar: - """Get the POTCAR.""" - elements = [a[0] for a in groupby([s.specie.symbol for s in structure])] - potcar_symbols = [self.config_dict["POTCAR"].get(el, el) for el in elements] - - if potcar_spec: - return potcar_symbols - - potcar = Potcar(potcar_symbols, functional=self.potcar_functional) - - # warn if the selected POTCARs do not correspond to the chosen potcar_functional - for psingle in potcar: - if self.potcar_functional not in psingle.identify_potcar()[0]: - warnings.warn( - f"POTCAR data with symbol {psingle.symbol} is not known by pymatgen" - " to correspond with the selected potcar_functional " - f"{self.potcar_functional}. This POTCAR is known to correspond with" - f" functionals {psingle.identify_potcar(mode='data')[0]}. Please " - "verify that you are using the right POTCARs!", - BadInputSetWarning, - stacklevel=1, - ) - return potcar - - def _get_incar( - self, - structure: Structure, - kpoints: Kpoints, - previous_incar: dict = None, - incar_updates: dict = None, - bandgap: float = None, - ispin: int = None, - ) -> Incar: - """Get the INCAR.""" - previous_incar = previous_incar or {} - incar_updates = incar_updates or {} - incar_settings = dict(self.config_dict["INCAR"]) - config_magmoms = incar_settings.get("MAGMOM", {}) - auto_updates = {} - - # apply user incar settings to SETTINGS not to INCAR - _apply_incar_updates(incar_settings, self.user_incar_settings) - - # generate incar - incar = Incar() - for key, val in incar_settings.items(): - if key == "MAGMOM": - incar[key] = get_magmoms( - structure, - magmoms=self.user_incar_settings.get("MAGMOM", {}), - config_magmoms=config_magmoms, - ) - elif key in ("LDAUU", "LDAUJ", "LDAUL") and incar_settings.get( - "LDAU", False - ): - incar[key] = _get_u_param(key, val, structure) - elif key.startswith("EDIFF") and key != "EDIFFG": - incar["EDIFF"] = _get_ediff(key, val, structure, incar_settings) - else: - incar[key] = val - _set_u_params(incar, incar_settings, structure) - - # apply previous incar settings, be careful not to override user_incar_settings - # also skip LDAU/MAGMOM as structure may have changed. - skip = list(self.user_incar_settings) - skip += ["MAGMOM", "NUPDOWN", "LDAUU", "LDAUL", "LDAUJ", "LMAXMIX"] - _apply_incar_updates(incar, previous_incar, skip=skip) - - if self.constrain_total_magmom: - nupdown = sum(mag if abs(mag) > 0.6 else 0 for mag in incar["MAGMOM"]) - if abs(nupdown - round(nupdown)) > 1e-5: - warnings.warn( - "constrain_total_magmom was set to True, but the sum of MAGMOM " - "values is not an integer. NUPDOWN is meant to set the spin " - "multiplet and should typically be an integer. You are likely " - "better off changing the values of MAGMOM or simply setting " - "NUPDOWN directly in your INCAR settings.", - UserWarning, - stacklevel=1, - ) - auto_updates["NUPDOWN"] = nupdown - - if self.use_structure_charge: - auto_updates["NELECT"] = self.get_nelect(structure) - - # handle auto ISPIN - if ispin is not None and "ISPIN" not in self.user_incar_settings: - auto_updates["ISPIN"] = ispin - - if self.auto_ismear: - bandgap_tol = getattr(self, "bandgap_tol", SETTINGS.BANDGAP_TOL) - if bandgap is None: - # don't know if we are a metal or insulator so set ISMEAR and SIGMA to - # be safe with the most general settings - auto_updates.update(ISMEAR=0, SIGMA=0.2) - elif bandgap <= bandgap_tol: - auto_updates.update(ISMEAR=2, SIGMA=0.2) # metal - else: - auto_updates.update(ISMEAR=-5, SIGMA=0.05) # insulator - - if self.auto_lreal: - auto_updates["LREAL"] = _get_recommended_lreal(structure) - - if self.auto_kspacing is False: - bandgap = None # don't auto-set KSPACING based on bandgap - elif isinstance(self.auto_kspacing, float): - # interpret auto_kspacing as bandgap and set KSPACING based on user input - bandgap = self.auto_kspacing - - _set_kspacing(incar, incar_settings, self.user_incar_settings, bandgap, kpoints) - - # apply updates from auto options, careful not to override user_incar_settings - _apply_incar_updates(incar, auto_updates, skip=list(self.user_incar_settings)) - - # apply updates from inputset generator - _apply_incar_updates(incar, incar_updates, skip=list(self.user_incar_settings)) - - # Remove unused INCAR parameters - _remove_unused_incar_params(incar, skip=list(self.user_incar_settings)) - - # Finally, re-apply `self.user_incar_settings` to make sure any accidentally - # overwritten settings are changed back to the intended values. - # skip dictionary parameters to avoid dictionaries appearing in the INCAR - skip = ["LDAUU", "LDAUJ", "LDAUL", "MAGMOM"] - _apply_incar_updates(incar, self.user_incar_settings, skip=skip) - - return incar - - def _get_kpoints( - self, - structure: Structure, - kpoints_updates: dict[str, Any] | None, - kspacing: float | None, - bandgap: float | None, - ) -> Kpoints | None: - """Get the kpoints file.""" - kpoints_updates = kpoints_updates or {} - - # use user setting if set otherwise default to base config settings - if self.user_kpoints_settings != {}: - kconfig = deepcopy(self.user_kpoints_settings) - else: - # apply updates to k-points config - kconfig = deepcopy(self.config_dict.get("KPOINTS", {})) - kconfig.update(kpoints_updates) - - # Return None if KSPACING is set and no other user k-points settings have been - # specified, because this will cause VASP to generate the kpoints automatically - if kspacing and not self.user_kpoints_settings: - return None - - if isinstance(kconfig, Kpoints): - return kconfig - - explicit = ( - kconfig.get("explicit") - or len(kconfig.get("added_kpoints", [])) > 0 - or "zero_weighted_reciprocal_density" in kconfig - or "zero_weighted_line_density" in kconfig - ) - # handle length generation first as this doesn't support any additional options - if kconfig.get("length"): - if explicit: - raise ValueError( - "length option cannot be used with explicit k-point generation, " - "added_kpoints, or zero weighted k-points." - ) - # If length is in kpoints settings use Kpoints.automatic - return Kpoints.automatic(kconfig["length"]) - - base_kpoints = None - if kconfig.get("line_density"): - # handle line density generation - kpath = HighSymmKpath(structure, **kconfig.get("kpath_kwargs", {})) - frac_k_points, k_points_labels = kpath.get_kpoints( - line_density=kconfig["line_density"], coords_are_cartesian=False - ) - base_kpoints = Kpoints( - comment="Non SCF run along symmetry lines", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(frac_k_points), - kpts=frac_k_points, - labels=k_points_labels, - kpts_weights=[1] * len(frac_k_points), - ) - elif kconfig.get("grid_density") or kconfig.get("reciprocal_density"): - # handle regular weighted k-point grid generation - if kconfig.get("grid_density"): - base_kpoints = Kpoints.automatic_density( - structure, int(kconfig["grid_density"]), self.force_gamma - ) - elif kconfig.get("reciprocal_density"): - if ( - bandgap == 0 - and kconfig.get("reciprocal_density_metal") - and self.auto_metal_kpoints - ): - density = kconfig["reciprocal_density_metal"] - else: - density = kconfig["reciprocal_density"] - base_kpoints = Kpoints.automatic_density_by_vol( - structure, density, self.force_gamma - ) - if explicit: - sga = SpacegroupAnalyzer(structure, symprec=self.symprec) - mesh = sga.get_ir_reciprocal_mesh(base_kpoints.kpts[0]) - base_kpoints = Kpoints( - comment="Uniform grid", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(mesh), - kpts=[i[0] for i in mesh], - kpts_weights=[i[1] for i in mesh], - ) - else: - # if not explicit that means no other options have been specified - # so we can return the k-points as is - return base_kpoints - - zero_weighted_kpoints = None - if kconfig.get("zero_weighted_line_density"): - # zero_weighted k-points along line mode path - kpath = HighSymmKpath(structure) - frac_k_points, k_points_labels = kpath.get_kpoints( - line_density=kconfig["zero_weighted_line_density"], - coords_are_cartesian=False, - ) - zero_weighted_kpoints = Kpoints( - comment="Hybrid run along symmetry lines", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(frac_k_points), - kpts=frac_k_points, - labels=k_points_labels, - kpts_weights=[0] * len(frac_k_points), - ) - elif kconfig.get("zero_weighted_reciprocal_density"): - zero_weighted_kpoints = Kpoints.automatic_density_by_vol( - structure, kconfig["zero_weighted_reciprocal_density"], self.force_gamma - ) - sga = SpacegroupAnalyzer(structure, symprec=self.symprec) - mesh = sga.get_ir_reciprocal_mesh(zero_weighted_kpoints.kpts[0]) - zero_weighted_kpoints = Kpoints( - comment="Uniform grid", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(mesh), - kpts=[i[0] for i in mesh], - kpts_weights=[0 for i in mesh], - ) - - added_kpoints = None - if kconfig.get("added_kpoints"): - added_kpoints = Kpoints( - comment="Specified k-points only", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(kconfig.get("added_kpoints")), - kpts=kconfig.get("added_kpoints"), - labels=["user-defined"] * len(kconfig.get("added_kpoints")), - kpts_weights=[0] * len(kconfig.get("added_kpoints")), - ) - - if base_kpoints and not (added_kpoints or zero_weighted_kpoints): - return base_kpoints - if added_kpoints and not (base_kpoints or zero_weighted_kpoints): - return added_kpoints - - # do some sanity checking - if "line_density" in kconfig and zero_weighted_kpoints: - raise ValueError( - "Cannot combined line_density and zero weighted k-points options" - ) - if zero_weighted_kpoints and not base_kpoints: - raise ValueError( - "Zero weighted k-points must be used with reciprocal_density or " - "grid_density options" - ) - if not (base_kpoints or zero_weighted_kpoints or added_kpoints): - raise ValueError( - "Invalid k-point generation algo. Supported Keys are 'grid_density' " - "for Kpoints.automatic_density generation, 'reciprocal_density' for " - "KPoints.automatic_density_by_vol generation, 'length' for " - "Kpoints.automatic generation, 'line_density' for line mode generation," - " 'added_kpoints' for specific k-points to include, " - " 'zero_weighted_reciprocal_density' for a zero weighted uniform mesh," - " or 'zero_weighted_line_density' for a zero weighted line mode mesh." - ) - - return _combine_kpoints(base_kpoints, zero_weighted_kpoints, added_kpoints) - - def _kspacing(self, incar_updates: dict[str, Any]) -> float | None: - """Get KSPACING value based on the config dict, updates and user settings.""" - key = "KSPACING" - return self.user_incar_settings.get( - key, incar_updates.get(key, self.config_dict["INCAR"].get(key)) - ) - - -def get_magmoms( - structure: Structure, - magmoms: dict[str, float] = None, - config_magmoms: dict[str, float] = None, -) -> list[float]: - """Get the mamgoms using the following precedence. - - 1. user incar settings - 2. magmoms in input struct - 3. spins in input struct - 4. job config dict - 5. set all magmoms to 0.6 - """ - magmoms = magmoms or {} - config_magmoms = config_magmoms or {} - mag = [] - msg = ( - "Co without an oxidation state is initialized as low spin by default in " - "Atomate2. If this default behavior is not desired, please set the spin on the " - "magmom on the site directly to ensure correct initialization." - ) - for site in structure: - specie = str(site.specie) - if specie in magmoms: - mag.append(magmoms.get(specie)) - elif hasattr(site, "magmom"): - mag.append(site.magmom) - elif hasattr(site.specie, "spin") and site.specie.spin is not None: - mag.append(site.specie.spin) - elif specie in config_magmoms: - if site.specie.symbol == "Co" and config_magmoms[specie] <= 1.0: - warnings.warn(msg, stacklevel=2) - mag.append(config_magmoms.get(specie)) - else: - if site.specie.symbol == "Co": - warnings.warn(msg, stacklevel=2) - mag.append(magmoms.get(site.specie.symbol, 0.6)) - return mag - - -def _get_u_param( - lda_param: str, lda_config: dict[str, Any], structure: Structure -) -> list[float]: - """Get U parameters.""" - comp = structure.composition - elements = sorted((el for el in comp.elements if comp[el] > 0), key=lambda e: e.X) - most_electroneg = elements[-1].symbol - poscar = Poscar(structure) - - if hasattr(structure[0], lda_param.lower()): - m = {site.specie.symbol: getattr(site, lda_param.lower()) for site in structure} - return [m[sym] for sym in poscar.site_symbols] - if isinstance(lda_config.get(most_electroneg, 0), dict): - # lookup specific LDAU if specified for most_electroneg atom - return [lda_config[most_electroneg].get(sym, 0) for sym in poscar.site_symbols] - return [ - lda_config.get(sym, 0) - if isinstance(lda_config.get(sym, 0), (float, int)) - else 0 - for sym in poscar.site_symbols - ] - - -def _get_ediff( - param: str, value: str | float, structure: Structure, incar_settings: dict[str, Any] -) -> float: - """Get EDIFF.""" - if incar_settings.get("EDIFF") is None and param == "EDIFF_PER_ATOM": - return float(value) * structure.num_sites - return float(incar_settings["EDIFF"]) - - -def _set_u_params( - incar: Incar, incar_settings: dict[str, Any], structure: Structure -) -> None: - """Modify INCAR for use with U parameters.""" - has_u = incar_settings.get("LDAU") and sum(incar["LDAUU"]) > 0 - - if not has_u: - ldau_keys = [key for key in incar if key.startswith("LDAU")] - for key in ldau_keys: - incar.pop(key, None) - - # Modify LMAXMIX if you have d or f electrons present. Note that if the user - # explicitly sets LMAXMIX in settings it will override this logic (setdefault keeps - # current value). Previously, this was only set if Hubbard U was enabled as per the - # VASP manual but following an investigation it was determined that this would lead - # to a significant difference between SCF -> NonSCF even without Hubbard U enabled. - # Thanks to Andrew Rosen for investigating and reporting. - blocks = [site.specie.block for site in structure] - if "f" in blocks: # contains f-electrons - incar.setdefault("LMAXMIX", 6) - elif "d" in blocks: # contains d-electrons - incar.setdefault("LMAXMIX", 4) - - -def _apply_incar_updates( - incar: dict[str, Any], updates: dict[str, Any], skip: Sequence[str] = () -) -> None: - """ - Apply updates to an INCAR file. - - Parameters - ---------- - incar - An incar. - updates - Updates to apply. - skip - Keys to skip. - """ - for key, val in updates.items(): - if key in skip: - continue - - if val is None: - incar.pop(key, None) - else: - incar[key] = val - - -def _remove_unused_incar_params( - incar: dict[str, Any], skip: Sequence[str] = () -) -> None: - """ - Remove INCAR parameters that are not actively used by VASP. - - Parameters - ---------- - incar - An incar. - skip - Keys to skip. - """ - # Turn off IBRION/ISIF/POTIM if NSW = 0 - opt_flags = ["EDIFFG", "IBRION", "ISIF", "POTIM"] - if incar.get("NSW", 0) == 0: - for opt_flag in opt_flags: - if opt_flag not in skip: - incar.pop(opt_flag, None) - - # Remove MAGMOMs if they aren't used - if incar.get("ISPIN", 1) == 1 and "MAGMOM" not in skip: - incar.pop("MAGMOM", None) - - # Turn off +U flags if +U is not even used - ldau_flags = ("LDAUU", "LDAUJ", "LDAUL", "LDAUTYPE") - if not incar.get("LDAU"): - for ldau_flag in ldau_flags: - if ldau_flag not in skip: - incar.pop(ldau_flag, None) - - -def _combine_kpoints(*kpoints_objects: Kpoints) -> Kpoints: - """Combine k-points files together.""" - labels, kpoints, weights = [], [], [] - - recip_mode = Kpoints.supported_modes.Reciprocal - for kpoints_object in filter(None, kpoints_objects): - if kpoints_object.style != recip_mode: - raise ValueError( - f"Can only combine kpoints with style {recip_mode}, " - f"got {kpoints_object.style}" - ) - labels.append(kpoints_object.labels or [""] * len(kpoints_object.kpts)) - - weights.append(kpoints_object.kpts_weights) - kpoints.append(kpoints_object.kpts) - - labels = np.concatenate(labels).tolist() - weights = np.concatenate(weights).tolist() - kpoints = np.concatenate(kpoints) - return Kpoints( - comment="Combined k-points", - style=recip_mode, - num_kpts=len(kpoints), - kpts=kpoints, - labels=labels, - kpts_weights=weights, - ) - - -def _get_ispin(vasprun: Vasprun | None, outcar: Outcar | None) -> int: - """Get value of ISPIN depending on the magnetisation in the OUTCAR and vasprun.""" - if outcar is not None and outcar.magnetization is not None: - # Turn off spin when magmom for every site is smaller than 0.02. - site_magmom = np.array([i["tot"] for i in outcar.magnetization]) - return 2 if np.any(np.abs(site_magmom) > 0.02) else 1 - if vasprun is not None: - return 2 if vasprun.is_spin else 1 - return 2 - - -def _get_recommended_lreal(structure: Structure) -> str | bool: - """Get recommended LREAL flag based on the structure.""" - return "Auto" if structure.num_sites > 16 else False - - -def _get_kspacing(bandgap: float, tol: float = 1e-4) -> float: - """Get KSPACING based on a band gap.""" - if bandgap <= tol: # metallic - return 0.22 - - rmin = max(1.5, 25.22 - 2.87 * bandgap) # Eq. 25 - kspacing = 2 * np.pi * 1.0265 / (rmin - 1.0183) # Eq. 29 - - # cap kspacing at a max of 0.44, per internal benchmarking - return min(kspacing, 0.44) - - -def _set_kspacing( - incar: Incar, - incar_settings: dict, - user_incar_settings: dict, - bandgap: float | None, - kpoints: Kpoints | None, -) -> Incar: - """ - Set KSPACING in an INCAR. - - if kpoints is not None then unset any KSPACING - if kspacing set in user_incar_settings then use that - if auto_kspacing then do that - if kspacing is set in config use that. - if from_prev is True, ISMEAR will be set according to the band gap. - """ - if kpoints is not None: - # unset KSPACING as we are using a KPOINTS file - incar.pop("KSPACING", None) - - # Ensure adequate number of KPOINTS are present for the tetrahedron method - # (ISMEAR=-5). If KSPACING is in the INCAR file the number of kpoints is not - # known before calling VASP, but a warning is raised when the KSPACING value is - # > 0.5 (2 reciprocal Angstrom). An error handler in Custodian is available to - # correct overly large KSPACING values (small number of kpoints) if necessary. - if np.prod(kpoints.kpts) < 4 and incar.get("ISMEAR", 0) == -5: - incar["ISMEAR"] = 0 - - elif "KSPACING" in user_incar_settings: - incar["KSPACING"] = user_incar_settings["KSPACING"] - - elif incar_settings.get("KSPACING") and isinstance(bandgap, (int, float)): - # will always default to 0.22 in first run as one - # cannot be sure if one treats a metal or - # semiconductor/insulator - incar["KSPACING"] = _get_kspacing(bandgap) - # This should default to ISMEAR=0 if band gap is not known (first computation) - # if not from_prev: - # # be careful to not override user_incar_settings - - elif incar_settings.get("KSPACING"): - incar["KSPACING"] = incar_settings["KSPACING"] - - return incar + + def _get_nedos(self, dedos: float) -> int: + """Automatic setting of nedos using the energy range and the energy step.""" + if self.prev_vasprun is None: + return 2000 + + emax = max(eigs.max() for eigs in self.prev_vasprun.eigenvalues.values()) + emin = min(eigs.min() for eigs in self.prev_vasprun.eigenvalues.values()) + return int((emax - emin) / dedos) diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index 336ec8a3f6..5ddd461638 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -15,7 +15,7 @@ if TYPE_CHECKING: from emmet.core.math import Vector3D from pymatgen.core import Structure - from pymatgen.io.vasp import Outcar, Vasprun + from pymatgen.io.vasp import Kpoints logger = logging.getLogger(__name__) @@ -25,29 +25,10 @@ class RelaxSetGenerator(VaspInputGenerator): """Class to generate VASP relaxation input sets.""" - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -60,29 +41,10 @@ def get_incar_updates( class TightRelaxSetGenerator(VaspInputGenerator): """Class to generate tight VASP relaxation input sets.""" - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a tight relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -121,29 +83,10 @@ class StaticSetGenerator(VaspInputGenerator): lepsilon: bool = False lcalcpol: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a static VASP job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -206,31 +149,12 @@ def __post_init__(self) -> None: if self.mode not in supported_modes: raise ValueError(f"Supported modes are: {', '.join(supported_modes)}") - def get_kpoints_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = 0.0, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def kpoints_updates(self) -> dict | Kpoints: """Get updates to the kpoints configuration for a non-self consistent VASP job. Note, these updates will be ignored if the user has set user_kpoint_settings. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -247,29 +171,10 @@ def get_kpoints_updates( "reciprocal_density_metal": self.reciprocal_density_metal, } - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a non-self-consistent field VASP job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -285,14 +190,14 @@ def get_incar_updates( "KSPACING": None, } - if vasprun is not None: + if self.prev_vasprun is not None: # set NBANDS - n_bands = int(np.ceil(vasprun.parameters["NBANDS"] * self.nbands_factor)) - updates["NBANDS"] = n_bands + n_bands = self.prev_vasprun.parameters.get("NBANDS", None) or self.estimate_nbands() + updates["NBANDS"] = int(np.ceil(n_bands * self.nbands_factor)) if self.mode == "uniform": # automatic setting of NEDOS using the energy range and the energy step - n_edos = _get_nedos(vasprun, self.dedos) + n_edos = self._get_nedos(self.dedos) # use tetrahedron method for DOS and optics calculations updates.update({"ISMEAR": -5, "ISYM": 2, "NEDOS": n_edos}) @@ -301,7 +206,7 @@ def get_incar_updates( # if line mode or explicit k-points (boltztrap) can't use ISMEAR=-5 # use small sigma to avoid partial occupancies for small band gap materials # use a larger sigma if the material is a metal - sigma = 0.2 if bandgap == 0 else 0.01 + sigma = 0.2 if self.bandgap == 0 else 0.01 updates.update({"ISMEAR": 0, "SIGMA": sigma}) if self.optics: @@ -315,7 +220,6 @@ def get_incar_updates( return updates - @dataclass class HSERelaxSetGenerator(VaspInputGenerator): """Class to generate VASP HSE06 relaxation input sets. @@ -326,29 +230,10 @@ class HSERelaxSetGenerator(VaspInputGenerator): details. """ - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a VASP HSE06 relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -378,29 +263,10 @@ class HSETightRelaxSetGenerator(VaspInputGenerator): details. """ - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for an HSE tight relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -436,30 +302,11 @@ class HSEStaticSetGenerator(VaspInputGenerator): details. """ - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a VASP HSE06 static job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns + Returns ------- dict A dictionary of updates to apply. @@ -551,31 +398,12 @@ def __post_init__(self) -> None: if self.mode not in supported_modes: raise ValueError(f"Supported modes are: {', '.join(supported_modes)}") - def get_kpoints_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = 0.0, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def kpoints_updates(self) -> dict | Kpoints: """Get updates to the kpoints configuration for a VASP HSE06 band structure job. Note, these updates will be ignored if the user has set user_kpoint_settings. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -593,8 +421,8 @@ def get_kpoints_updates( ) added_kpoints = deepcopy(self.added_kpoints) - if vasprun is not None and self.mode == "gap": - bs = vasprun.get_band_structure() + if self.prev_vasprun is not None and self.mode == "gap": + bs = self.prev_vasprun.get_band_structure() if not bs.is_metal(): added_kpoints.append(bs.get_vbm()["kpoint"].frac_coords) added_kpoints.append(bs.get_cbm()["kpoint"].frac_coords) @@ -603,29 +431,10 @@ def get_kpoints_updates( return kpoints - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a VASP HSE06 band structure job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -648,7 +457,7 @@ def get_incar_updates( if self.mode == "uniform" and len(self.added_kpoints) == 0: # automatic setting of nedos using the energy range and the energy step - nedos = _get_nedos(vasprun, self.dedos) + nedos = self._get_nedos(self.dedos) # use tetrahedron method for DOS and optics calculations updates.update({"ISMEAR": -5, "NEDOS": nedos}) @@ -658,10 +467,10 @@ def get_incar_updates( # use small sigma to avoid partial occupancies for small band gap materials updates.update({"ISMEAR": 0, "SIGMA": 0.01}) - if vasprun is not None: + if self.prev_vasprun is not None: # set nbands - nbands = int(np.ceil(vasprun.parameters["NBANDS"] * self.nbands_factor)) - updates["NBANDS"] = nbands + n_bands = self.prev_vasprun.parameters["NBANDS"] or self.estimate_nbands() + updates["NBANDS"] = int(np.ceil(n_bands * self.nbands_factor)) if self.optics: # LREAL not supported with LOPTICS @@ -705,29 +514,10 @@ class ElectronPhononSetGenerator(VaspInputGenerator): reciprocal_density: float = 64 auto_ispin: bool = True - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a static VASP job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -753,31 +543,12 @@ def get_incar_updates( "PHON_LMC": True, } - def get_kpoints_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = 0.0, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def kpoints_updates(self) -> dict | Kpoints: """Get updates to the kpoints configuration for a non-self consistent VASP job. Note, these updates will be ignored if the user has set user_kpoint_settings. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -813,36 +584,17 @@ class MDSetGenerator(VaspInputGenerator): nsteps: int = 1000 time_step: float = 2 auto_ispin: bool = True - - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a molecular dynamics job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict A dictionary of updates to apply. """ - updates = self._get_ensemble_defaults(structure, self.ensemble) + updates = self._get_ensemble_defaults(self.structure, self.ensemble) # Based on pymatgen.io.vasp.sets.MPMDSet. updates.update( @@ -863,7 +615,7 @@ def get_incar_updates( } ) - if Element("H") in structure.species and updates["POTIM"] > 0.5: + if Element("H") in self.structure.species and updates["POTIM"] > 0.5: logger.warning( f"Molecular dynamics time step is {updates['POTIM']}, which is " "typically too large for a structure containing H. Consider set it " @@ -892,14 +644,4 @@ def _get_ensemble_defaults(structure: Structure, ensemble: str) -> dict[str, Any return defaults[ensemble.lower()] # type: ignore[return-value] except KeyError as err: supported = tuple(defaults) - raise ValueError(f"Expect {ensemble=} to be one of {supported}") from err - - -def _get_nedos(vasprun: Vasprun | None, dedos: float) -> int: - """Automatic setting of nedos using the energy range and the energy step.""" - if vasprun is None: - return 2000 - - emax = max(eigs.max() for eigs in vasprun.eigenvalues.values()) - emin = min(eigs.min() for eigs in vasprun.eigenvalues.values()) - return int((emax - emin) / dedos) + raise ValueError(f"Expect {ensemble=} to be one of {supported}") from err \ No newline at end of file diff --git a/src/atomate2/vasp/sets/defect.py b/src/atomate2/vasp/sets/defect.py index 9103c8cc5e..b80bc0c435 100644 --- a/src/atomate2/vasp/sets/defect.py +++ b/src/atomate2/vasp/sets/defect.py @@ -3,16 +3,11 @@ from __future__ import annotations from dataclasses import dataclass, field -from typing import TYPE_CHECKING from pymatgen.io.vasp.inputs import Kpoints, KpointsSupportedModes from atomate2.vasp.sets.base import VaspInputGenerator -if TYPE_CHECKING: - from pymatgen.core import Structure - from pymatgen.io.vasp import Outcar, Vasprun - SPECIAL_KPOINT = Kpoints( comment="special k-point", num_kpts=1, @@ -42,29 +37,10 @@ class ChargeStateRelaxSetGenerator(VaspInputGenerator): use_structure_charge: bool = True user_kpoints_settings: dict | Kpoints = field(default_factory=SPECIAL_KPOINT) - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -99,29 +75,10 @@ class ChargeStateStaticSetGenerator(VaspInputGenerator): use_structure_charge: bool = True user_kpoints_settings: dict | Kpoints = field(default_factory=SPECIAL_KPOINT) - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -155,29 +112,10 @@ class HSEChargeStateRelaxSetGenerator(VaspInputGenerator): use_structure_charge: bool = True user_kpoints_settings: dict | Kpoints = field(default_factory=SPECIAL_KPOINT) - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -219,29 +157,10 @@ class HSEChargeStateStaticSetGenerator(VaspInputGenerator): use_structure_charge: bool = True user_kpoints_settings: dict | Kpoints = field(default_factory=SPECIAL_KPOINT) - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict diff --git a/src/atomate2/vasp/sets/eos.py b/src/atomate2/vasp/sets/eos.py index fa632bd44c..6ee9e56af4 100644 --- a/src/atomate2/vasp/sets/eos.py +++ b/src/atomate2/vasp/sets/eos.py @@ -8,25 +8,13 @@ from __future__ import annotations from dataclasses import dataclass, field -from importlib.resources import files as import_files +from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet from typing import TYPE_CHECKING -from monty.serialization import loadfn - from atomate2.vasp.sets.base import VaspInputGenerator if TYPE_CHECKING: - from pymatgen.core import Structure - from pymatgen.io.vasp import Outcar, Vasprun - - -_BASE_MP_GGA_RELAX_SET = loadfn( - import_files("atomate2.vasp.sets") / "BaseMPGGASet.yaml" -) -_BASE_MP_R2SCAN_RELAX_SET = loadfn( - import_files("atomate2.vasp.sets") / "BaseMPR2SCANRelaxSet.yaml" -) - + from pymatgen.io.vasp import Kpoints @dataclass class EosSetGenerator(VaspInputGenerator): @@ -37,29 +25,10 @@ class EosSetGenerator(VaspInputGenerator): auto_kspacing: bool = False inherit_incar: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -86,34 +55,15 @@ def get_incar_updates( class MPLegacyEosRelaxSetGenerator(VaspInputGenerator): """Class to generate atomate1-MP-compatible VASP GGA EOS relax input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False inherit_incar: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -130,31 +80,12 @@ def get_incar_updates( "LWAVE": True, } - def get_kpoints_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = 0.0, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def kpoints_updates(self) -> dict | Kpoints: """Get updates to the kpoints configuration for a non-self consistent VASP job. Note, these updates will be ignored if the user has set user_kpoint_settings. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -167,34 +98,15 @@ def get_kpoints_updates( class MPLegacyEosStaticSetGenerator(EosSetGenerator): """Class to generate atomate1-MP-compatible VASP GGA EOS relax input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False inherit_incar: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -221,34 +133,15 @@ def get_incar_updates( class MPGGAEosRelaxSetGenerator(VaspInputGenerator): """Class to generate MP-compatible VASP GGA EOS relax input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False inherit_incar: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -275,34 +168,15 @@ def get_incar_updates( class MPGGAEosStaticSetGenerator(EosSetGenerator): """Class to generate MP-compatible VASP GGA EOS relax input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False inherit_incar: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -328,34 +202,15 @@ def get_incar_updates( class MPMetaGGAEosStaticSetGenerator(VaspInputGenerator): """Class to generate MP-compatible VASP Meta-GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False inherit_incar: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -389,35 +244,16 @@ class MPMetaGGAEosRelaxSetGenerator(VaspInputGenerator): otherwise it will increase with bandgap up to a max of 0.44. """ - config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) bandgap_tol: float = 1e-4 auto_ismear: bool = False auto_kspacing: bool = False inherit_incar: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict @@ -453,35 +289,16 @@ class MPMetaGGAEosPreRelaxSetGenerator(VaspInputGenerator): otherwise it will increase with bandgap up to a max of 0.44. """ - config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) bandgap_tol: float = 1e-4 auto_ismear: bool = False auto_kspacing: bool = False inherit_incar: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index 75bc3c6514..3ba574f9dd 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -7,93 +7,27 @@ from __future__ import annotations from dataclasses import dataclass, field -from importlib.resources import files as get_mod_path -from typing import TYPE_CHECKING -from monty.serialization import loadfn +from pymatgen.io.vasp.sets import MatPESStaticSet from atomate2.vasp.sets.base import VaspInputGenerator -if TYPE_CHECKING: - from pymatgen.core import Structure - from pymatgen.io.vasp import Outcar, Vasprun - - -# POTCAR section comes from PARENT but atomate2 does not support inheritance yet -_BASE_MATPES_PBE_STATIC_SET_NO_POTCAR = loadfn( - get_mod_path("pymatgen.io.vasp") / "MatPESStaticSet.yaml" -) -_POTCAR_BASE_FILE = f"{_BASE_MATPES_PBE_STATIC_SET_NO_POTCAR['PARENT']}.yaml" -_POTCAR_SET = loadfn(get_mod_path("pymatgen.io.vasp") / _POTCAR_BASE_FILE) -_BASE_MATPES_PBE_STATIC_SET = {**_POTCAR_SET, **_BASE_MATPES_PBE_STATIC_SET_NO_POTCAR} - - @dataclass class MatPesGGAStaticSetGenerator(VaspInputGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MATPES_PBE_STATIC_SET) + config_dict: dict = field(default_factory=lambda: MatPESStaticSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: - """Get updates to the INCAR for this calculation type. - - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns - ------- - dict - A dictionary of updates to apply. - """ - return {} - - @dataclass class MatPesMetaGGAStaticSetGenerator(MatPesGGAStaticSetGenerator): """Class to generate MP-compatible VASP meta-GGA static input sets.""" - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index 5b28b59b46..20f01593df 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -9,30 +9,26 @@ from __future__ import annotations from dataclasses import dataclass, field -from importlib.resources import files as get_mod_path -from typing import TYPE_CHECKING - -from monty.serialization import loadfn +from pymatgen.io.vasp import Kpoints +from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet from atomate2.vasp.sets.core import RelaxSetGenerator, StaticSetGenerator -if TYPE_CHECKING: - from pymatgen.core import Structure - from pymatgen.io.vasp import Outcar, Vasprun - -_BASE_MP_GGA_RELAX_SET = loadfn( - get_mod_path("atomate2.vasp.sets") / "BaseMPGGASet.yaml" -) -_BASE_MP_R2SCAN_RELAX_SET = loadfn( - get_mod_path("atomate2.vasp.sets") / "BaseMPR2SCANRelaxSet.yaml" -) - - @dataclass class MPGGARelaxSetGenerator(RelaxSetGenerator): - """Class to generate MP-compatible VASP GGA relaxation input sets.""" + """Class to generate MP-compatible VASP GGA relaxation input sets. + + reciprocal_density (int): For static calculations, we usually set the + reciprocal density by volume. This is a convenience arg to change + that, rather than using user_kpoints_settings. Defaults to 100, + which is ~50% more than that of standard relaxation calculations. + small_gap_multiply ([float, float]): If the gap is less than + 1st index, multiply the default reciprocal_density by the 2nd + index. + **kwargs: kwargs supported by RelaxSetGenerator. + """ - config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = True inherit_incar: bool | None = False @@ -42,19 +38,15 @@ class MPGGARelaxSetGenerator(RelaxSetGenerator): class MPGGAStaticSetGenerator(StaticSetGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = True inherit_incar: bool | None = False + reciprocal_density: int = 100 + small_gap_multiply: tuple[float, float] | None = None - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. Parameters @@ -84,41 +76,46 @@ def get_incar_updates( "ISMEAR": -5, } + @property + def kpoints_updates(self) -> dict | Kpoints: + """Updates to the kpoints configuration for this calculation type. + + This function is adapted from pymatgen.io.vasp.sets.MPStaticSet. + Thanks to @Andrew-S-Rosen for finding this discrepancy in issue 844: + https://github.com/materialsproject/atomate2/issues/844 + """ + factor = 1.0 + if self.bandgap is not None and self.small_gap_multiply and self.bandgap <= self.small_gap_multiply[0]: + factor = self.small_gap_multiply[1] + + # prefer to use k-point scheme from previous run + if self.prev_kpoints and self.prev_kpoints.style == Kpoints.supported_modes.Monkhorst: # type: ignore + kpoints = Kpoints.automatic_density_by_vol( + self.structure, # type: ignore + int(self.reciprocal_density * factor), + self.force_gamma, + ) + k_div = [kp + 1 if kp % 2 == 1 else kp for kp in kpoints.kpts[0]] # type: ignore + return Kpoints.monkhorst_automatic(k_div) # type: ignore + + return {"reciprocal_density": self.reciprocal_density * factor} + @dataclass class MPMetaGGAStaticSetGenerator(StaticSetGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = True bandgap_tol: float = 1e-4 inherit_incar: bool | None = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns + Returns ------- dict A dictionary of updates to apply. @@ -147,35 +144,16 @@ class MPMetaGGARelaxSetGenerator(RelaxSetGenerator): otherwise it will increase with bandgap up to a max of 0.44. """ - config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET) + config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) bandgap_tol: float = 1e-4 auto_ismear: bool = False auto_kspacing: bool = True inherit_incar: bool | None = False - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: + @property + def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - Returns ------- dict From d3824fa0a1640016a5865f8139bde79013e38e00 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 16 May 2024 12:10:49 -0700 Subject: [PATCH 02/59] bug fixes for input set change --- src/atomate2/vasp/files.py | 2 +- src/atomate2/vasp/flows/defect.py | 2 +- src/atomate2/vasp/sets/base.py | 10 +++---- src/atomate2/vasp/sets/matpes.py | 5 +++- src/atomate2/vasp/sets/mp.py | 7 +++-- tests/vasp/conftest.py | 4 +-- tests/vasp/jobs/test_mp.py | 4 +-- tests/vasp/sets/test_matpes.py | 4 +-- tests/vasp/sets/test_mp.py | 6 ++-- tests/vasp/test_base.py | 49 ------------------------------- tests/vasp/test_sets.py | 21 +++++++------ 11 files changed, 34 insertions(+), 80 deletions(-) diff --git a/src/atomate2/vasp/files.py b/src/atomate2/vasp/files.py index d24cefd5c7..6128dd1a74 100644 --- a/src/atomate2/vasp/files.py +++ b/src/atomate2/vasp/files.py @@ -192,7 +192,7 @@ def write_vasp_input_set( ) if apply_incar_updates: - vis.incar.update(SETTINGS.VASP_INCAR_UPDATES) + vis["INCAR"].update(SETTINGS.VASP_INCAR_UPDATES) if clean_prev: # remove previous inputs (prevents old KPOINTS file from overriding KSPACING) diff --git a/src/atomate2/vasp/flows/defect.py b/src/atomate2/vasp/flows/defect.py index 55c58afb7c..c863c91631 100644 --- a/src/atomate2/vasp/flows/defect.py +++ b/src/atomate2/vasp/flows/defect.py @@ -207,7 +207,7 @@ def check_defect_relax_maker(relax_maker: RelaxMaker) -> RelaxMaker: input_gen = relax_maker.input_set_generator if input_gen.use_structure_charge is False: raise ValueError("use_structure_charge should be set to True") - isif_ = input_gen.get_incar_updates(None).get("ISIF", None) + isif_ = input_gen.incar_updates.get("ISIF", None) isif = input_gen.user_incar_settings.get("ISIF", isif_) if isif != 2: raise ValueError("ISIF should be set to 2") diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index b6a2624037..4a6b0da9ac 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -137,7 +137,7 @@ class VaspInputGenerator(DictSet): """ structure: Structure | None = None - config_dict: dict = field(default_factory=_BASE_VASP_SET) + config_dict: dict = field(default_factory= lambda : _BASE_VASP_SET) files_to_transfer: dict = field(default_factory=dict) user_incar_settings: dict = field(default_factory=dict) user_kpoints_settings: dict = field(default_factory=dict) @@ -145,7 +145,7 @@ class VaspInputGenerator(DictSet): constrain_total_magmom: bool = False sort_structure: bool = True user_potcar_functional: UserPotcarFunctional = None - force_gamma: bool = False + force_gamma: bool = True reduce_structure: Literal["niggli", "LLL"] | None = None vdw: str | None = None use_structure_charge: bool = False @@ -154,16 +154,16 @@ class VaspInputGenerator(DictSet): international_monoclinic: bool = True validate_magmom: bool = True inherit_incar: bool | list[str] = SETTINGS.VASP_INHERIT_INCAR - auto_ismear: bool = False + auto_ismear: bool = True auto_ispin: bool = False auto_lreal: bool = False - auto_metal_kpoints: bool = False + auto_metal_kpoints: bool = True + auto_kspacing : bool = False bandgap_tol: float = SETTINGS.BANDGAP_TOL bandgap: float | None = None prev_incar: str | dict | None = None prev_kpoints: str | Kpoints | None = None - @staticmethod def from_directory( directory: str | Path, optional_files: dict = None diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index 3ba574f9dd..4a8cd38197 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -12,11 +12,14 @@ from atomate2.vasp.sets.base import VaspInputGenerator +_matpes_config_no_magmom = MatPESStaticSet.CONFIG +_matpes_config_no_magmom["INCAR"].pop("MAGMOM") + @dataclass class MatPesGGAStaticSetGenerator(VaspInputGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: MatPESStaticSet.CONFIG) + config_dict: dict = field(default_factory=lambda: _matpes_config_no_magmom) auto_ismear: bool = False auto_kspacing: bool = False diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index 20f01593df..c9b7fbf644 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -30,9 +30,9 @@ class MPGGARelaxSetGenerator(RelaxSetGenerator): config_dict: dict = field(default_factory=lambda: MPRelaxSet.CONFIG) auto_ismear: bool = False - auto_kspacing: bool = True + auto_kspacing: bool = False inherit_incar: bool | None = False - + bandgap_tol: float = None @dataclass class MPGGAStaticSetGenerator(StaticSetGenerator): @@ -40,7 +40,8 @@ class MPGGAStaticSetGenerator(StaticSetGenerator): config_dict: dict = field(default_factory=lambda: MPRelaxSet.CONFIG) auto_ismear: bool = False - auto_kspacing: bool = True + auto_kspacing: bool = False + bandgap_tol: float = None inherit_incar: bool | None = False reciprocal_density: int = 100 small_gap_multiply: tuple[float, float] | None = None diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index b8e665c640..bd71938e62 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -103,14 +103,14 @@ def mock_get_input_set(self, *args, **kwargs): kwargs["potcar_spec"] = True return get_input_set_orig(self, *args, **kwargs) - def mock_get_nelect(*_, **__): + def mock_nelect(*_, **__): return 12 monkeypatch.setattr(atomate2.vasp.run, "run_vasp", mock_run_vasp) monkeypatch.setattr(atomate2.vasp.jobs.base, "run_vasp", mock_run_vasp) monkeypatch.setattr(atomate2.vasp.jobs.defect, "run_vasp", mock_run_vasp) monkeypatch.setattr(VaspInputGenerator, "get_input_set", mock_get_input_set) - monkeypatch.setattr(VaspInputGenerator, "get_nelect", mock_get_nelect) + monkeypatch.setattr(VaspInputGenerator, "nelect", mock_nelect) def _run(ref_paths, fake_run_vasp_kwargs=None): _REF_PATHS.update(ref_paths) diff --git a/tests/vasp/jobs/test_mp.py b/tests/vasp/jobs/test_mp.py index cfc7a5349f..76b3097f5f 100644 --- a/tests/vasp/jobs/test_mp.py +++ b/tests/vasp/jobs/test_mp.py @@ -58,7 +58,7 @@ def test_mp_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): mock_vasp(ref_paths, fake_run_vasp_kwargs) job = MPMetaGGAStaticMaker( - input_set_generator=MPMetaGGARelaxSetGenerator(auto_kspacing=0.8249) + input_set_generator=MPMetaGGARelaxSetGenerator(bandgap=0.8249) ).make(si_struct) # ensure flow runs successfully @@ -87,7 +87,7 @@ def test_mp_meta_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): mock_vasp(ref_paths, fake_run_vasp_kwargs) job = MPMetaGGARelaxMaker( - input_set_generator=MPMetaGGARelaxSetGenerator(auto_kspacing=0.4786) + input_set_generator=MPMetaGGARelaxSetGenerator(bandgap=0.4786) ).make(si_struct) # ensure flow runs successfully diff --git a/tests/vasp/sets/test_matpes.py b/tests/vasp/sets/test_matpes.py index 869f2e8e98..5acd05776a 100644 --- a/tests/vasp/sets/test_matpes.py +++ b/tests/vasp/sets/test_matpes.py @@ -29,7 +29,7 @@ def test_matpes_sets(set_generator: VaspInputGenerator) -> None: "force_gamma", "inherit_incar", "sort_structure", - "symprec", + "sym_prec", "use_structure_charge", "user_incar_settings", "user_kpoints_settings", @@ -46,6 +46,6 @@ def test_matpes_sets(set_generator: VaspInputGenerator) -> None: assert matpes_set.auto_lreal is False assert matpes_set.auto_metal_kpoints is True assert matpes_set.sort_structure is True - assert matpes_set.symprec == 0.1 + assert matpes_set.sym_prec == 0.1 assert matpes_set.use_structure_charge is False assert matpes_set.vdw is None diff --git a/tests/vasp/sets/test_mp.py b/tests/vasp/sets/test_mp.py index 709e3e3c15..8f1a08df29 100644 --- a/tests/vasp/sets/test_mp.py +++ b/tests/vasp/sets/test_mp.py @@ -36,7 +36,7 @@ def test_mp_sets(set_generator: VaspInputGenerator) -> None: "force_gamma", "inherit_incar", "sort_structure", - "symprec", + "sym_prec", "use_structure_charge", "user_incar_settings", "user_kpoints_settings", @@ -52,12 +52,12 @@ def test_mp_sets(set_generator: VaspInputGenerator) -> None: ) assert mp_set.inherit_incar is False assert mp_set.auto_ismear is False - assert mp_set.auto_kspacing is True + assert mp_set.auto_kspacing is (True if "Meta" in set_generator.__name__ else False) assert mp_set.force_gamma is True assert mp_set.auto_lreal is False assert mp_set.auto_metal_kpoints is True assert mp_set.sort_structure is True - assert mp_set.symprec == 0.1 + assert mp_set.sym_prec == 0.1 assert mp_set.use_structure_charge is False assert mp_set.vdw is None bandgap_tol = getattr(mp_set, "bandgap_tol", None) diff --git a/tests/vasp/test_base.py b/tests/vasp/test_base.py index 4c652cd75d..95c907d7cf 100644 --- a/tests/vasp/test_base.py +++ b/tests/vasp/test_base.py @@ -5,55 +5,6 @@ from pymatgen.core import Lattice, Structure from atomate2.vasp.run import DEFAULT_HANDLERS -from atomate2.vasp.sets.base import get_magmoms - - -@pytest.mark.parametrize("magmoms", [None, {"Co": 0.8, "Fe": 2.2}]) -@pytest.mark.parametrize("config_magmoms", [None, {"Co": 0.9, "Fe": 2}]) -def test_get_magmoms( - magmoms: dict[str, float], config_magmoms: dict[str, float] -) -> None: - # structure with Co that will be assigned magmoms - struct = Structure( - lattice=Lattice.cubic(3), - species=["Co", "Fe"], - coords=[[0, 0, 0], [0.5, 0.5, 0.5]], - ) - # structure that does not have magmoms but has 'Co' - if magmoms: - for site in struct: - site.properties["magmom"] = magmoms[site.species_string] - - msg = "Co without an oxidation state is initialized as low spin by default" - # check there are no warnings - with pytest.warns(None if magmoms else UserWarning) as warns: - out = get_magmoms(struct, magmoms=magmoms, config_magmoms=config_magmoms) - - expected_magmoms = list( - (magmoms or config_magmoms or {"Co": 0.6, "Fe": 0.6}).values() - ) - assert out == expected_magmoms - if magmoms is None: - assert len(warns) == 1 - assert str(warns[0].message).startswith(msg) - - -def test_get_magmoms_with_specie() -> None: - # Setting the species to Co2+ and Fe3+ will change the `site.specie` to - # `Specie` instead of `Element`. This will allow us to test the part of - # the code that checks for `Specie.spin`. - # @jmmshn - struct = Structure( - lattice=Lattice.cubic(3), - species=["Co2+", "Fe3+"], - coords=[[0, 0, 0], [0.5, 0.5, 0.5]], - ) - site = struct.sites[0] - assert not hasattr(site, "magmom") - assert struct[0].specie.spin is None - out = get_magmoms(struct) - assert out == [0.6, 0.6] - def test_default_handlers(): assert len(DEFAULT_HANDLERS) >= 8 diff --git a/tests/vasp/test_sets.py b/tests/vasp/test_sets.py index 580a86e0bc..96978eff00 100644 --- a/tests/vasp/test_sets.py +++ b/tests/vasp/test_sets.py @@ -81,7 +81,7 @@ def test_user_incar_settings(): } static_set_generator = StaticSetGenerator(user_incar_settings=uis) - incar = static_set_generator.get_input_set(structure, potcar_spec=True).incar + incar = static_set_generator.get_input_set(structure, potcar_spec=True)["INCAR"] for key in uis: if isinstance(incar[key], str): @@ -120,7 +120,7 @@ def test_incar_magmoms_precedence(structure, user_incar_settings, request) -> No structure = request.getfixturevalue(structure) input_gen = StaticSetGenerator(user_incar_settings=user_incar_settings) - incar = input_gen.get_input_set(structure, potcar_spec=True).incar + incar = input_gen.get_input_set(structure, potcar_spec=True)["INCAR"] incar_magmom = incar["MAGMOM"] has_struct_magmom = structure.site_properties.get("magmom") @@ -145,7 +145,7 @@ def test_incar_magmoms_precedence(structure, user_incar_settings, request) -> No def test_set_u_params(structure, request) -> None: structure = request.getfixturevalue(structure) input_gen = StaticSetGenerator() - incar = input_gen.get_input_set(structure, potcar_spec=True).incar + incar = input_gen.get_input_set(structure, potcar_spec=True)["INCAR"] has_nonzero_u = ( any( @@ -185,15 +185,14 @@ def test_set_u_params(structure, request) -> None: def test_set_kspacing_and_auto_ismear( struct_no_magmoms, bandgap, expected_params, monkeypatch ): - static_set = MPMetaGGARelaxSetGenerator(auto_ismear=True, auto_kspacing=True) - - incar = static_set._get_incar( - structure=struct_no_magmoms, - kpoints=None, - previous_incar=None, - incar_updates={}, - bandgap=bandgap, + static_set = MPMetaGGARelaxSetGenerator( + auto_ismear=True, + auto_kspacing=True, + structure = struct_no_magmoms, + bandgap = bandgap ) + incar = static_set.incar + actual = {key: incar[key] for key in expected_params} assert actual == pytest.approx(expected_params) From 2d84c678d4718b646382d896269869ad22dd56c0 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 16 May 2024 12:16:30 -0700 Subject: [PATCH 03/59] linting --- src/atomate2/vasp/sets/base.py | 41 ++++++++++++++------------------ src/atomate2/vasp/sets/core.py | 12 ++++++---- src/atomate2/vasp/sets/eos.py | 6 +++-- src/atomate2/vasp/sets/matpes.py | 2 ++ src/atomate2/vasp/sets/mp.py | 27 ++++++++++++++------- tests/vasp/sets/test_mp.py | 2 +- tests/vasp/test_base.py | 3 +-- tests/vasp/test_sets.py | 4 ++-- 8 files changed, 55 insertions(+), 42 deletions(-) diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 4a6b0da9ac..f03b415c5d 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -7,28 +7,24 @@ from pathlib import Path from typing import TYPE_CHECKING, Literal -from monty.io import zopen from monty.serialization import loadfn from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar, VaspInput -from pymatgen.io.vasp.sets import ( - DictSet, - UserPotcarFunctional, -) +from pymatgen.io.vasp.sets import DictSet, UserPotcarFunctional from atomate2 import SETTINGS if TYPE_CHECKING: - from collections.abc import Sequence - from pymatgen.core import Structure _BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") + @dataclass class VaspInputGenerator(DictSet): """ - Concrete implementation of VaspInputSet that is initialized from a dict - settings. This allows arbitrary settings to be input. In general, + atomate2 subclass of DictSet to generate VASP input sets. + + This allows arbitrary settings to be input. In general, this is rarely used directly unless there is a source of settings in yaml format (e.g., from a REST interface). It is typically used by other VaspInputSets for initialization. @@ -85,7 +81,8 @@ class VaspInputGenerator(DictSet): "PBE_54", "LDA", "LDA_52", "LDA_54", "PW91", "LDA_US", "PW91_US". force_gamma (bool): Force gamma centered kpoint generation. Default (False) is to use the Automatic Density kpoint scheme, which will use the Gamma - centered generation scheme for hexagonal cells, and Monkhorst-Pack otherwise. + centered generation scheme for hexagonal cells, and + Monkhorst-Pack otherwise. reduce_structure (None/str): Before generating the input files, generate the reduced structure. Default (None), does not alter the structure. Valid values: None, "niggli", "LLL". @@ -123,8 +120,8 @@ class VaspInputGenerator(DictSet): If True, automatically use the VASP recommended LREAL based on cell size. auto_metal_kpoints If true and the system is metallic, try and use ``reciprocal_density_metal`` - instead of ``reciprocal_density`` for metallic systems. Note, this only works - if the bandgap is not None. + instead of ``reciprocal_density`` for metallic systems. + Note, this only works if the bandgap is not None. bandgap_tol (float): Tolerance for determining if a system is metallic when KSPACING is set to "auto". If the bandgap is less than this value, the system is considered metallic. Defaults to 1e-4 (eV). @@ -137,7 +134,7 @@ class VaspInputGenerator(DictSet): """ structure: Structure | None = None - config_dict: dict = field(default_factory= lambda : _BASE_VASP_SET) + config_dict: dict = field(default_factory=lambda: _BASE_VASP_SET) files_to_transfer: dict = field(default_factory=dict) user_incar_settings: dict = field(default_factory=dict) user_kpoints_settings: dict = field(default_factory=dict) @@ -158,16 +155,14 @@ class VaspInputGenerator(DictSet): auto_ispin: bool = False auto_lreal: bool = False auto_metal_kpoints: bool = True - auto_kspacing : bool = False + auto_kspacing: bool = False bandgap_tol: float = SETTINGS.BANDGAP_TOL bandgap: float | None = None prev_incar: str | dict | None = None prev_kpoints: str | Kpoints | None = None @staticmethod - def from_directory( - directory: str | Path, optional_files: dict = None - ) -> VaspInput: + def from_directory(directory: str | Path, optional_files: dict = None) -> VaspInput: """Load a set of VASP inputs from a directory. Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read @@ -198,13 +193,13 @@ def from_directory( optional_inputs[name] = obj.from_file(directory / name) return VaspInput( - incar = inputs["INCAR"], - kpoints = inputs["KPOINTS"], - poscar = inputs["POSCAR"], - potcar = inputs["POTCAR"], - optional_files = optional_inputs + incar=inputs["INCAR"], + kpoints=inputs["KPOINTS"], + poscar=inputs["POSCAR"], + potcar=inputs["POTCAR"], + optional_files=optional_inputs, ) - + def _get_nedos(self, dedos: float) -> int: """Automatic setting of nedos using the energy range and the energy step.""" if self.prev_vasprun is None: diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index 5ddd461638..a93dc89982 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -192,7 +192,10 @@ def incar_updates(self) -> dict: if self.prev_vasprun is not None: # set NBANDS - n_bands = self.prev_vasprun.parameters.get("NBANDS", None) or self.estimate_nbands() + n_bands = ( + self.prev_vasprun.parameters.get("NBANDS", None) + or self.estimate_nbands() + ) updates["NBANDS"] = int(np.ceil(n_bands * self.nbands_factor)) if self.mode == "uniform": @@ -220,6 +223,7 @@ def incar_updates(self) -> dict: return updates + @dataclass class HSERelaxSetGenerator(VaspInputGenerator): """Class to generate VASP HSE06 relaxation input sets. @@ -306,7 +310,7 @@ class HSEStaticSetGenerator(VaspInputGenerator): def incar_updates(self) -> dict: """Get updates to the INCAR for a VASP HSE06 static job. - Returns + Returns ------- dict A dictionary of updates to apply. @@ -584,7 +588,7 @@ class MDSetGenerator(VaspInputGenerator): nsteps: int = 1000 time_step: float = 2 auto_ispin: bool = True - + @property def incar_updates(self) -> dict: """Get updates to the INCAR for a molecular dynamics job. @@ -644,4 +648,4 @@ def _get_ensemble_defaults(structure: Structure, ensemble: str) -> dict[str, Any return defaults[ensemble.lower()] # type: ignore[return-value] except KeyError as err: supported = tuple(defaults) - raise ValueError(f"Expect {ensemble=} to be one of {supported}") from err \ No newline at end of file + raise ValueError(f"Expect {ensemble=} to be one of {supported}") from err diff --git a/src/atomate2/vasp/sets/eos.py b/src/atomate2/vasp/sets/eos.py index 6ee9e56af4..5758a9c2ea 100644 --- a/src/atomate2/vasp/sets/eos.py +++ b/src/atomate2/vasp/sets/eos.py @@ -8,14 +8,16 @@ from __future__ import annotations from dataclasses import dataclass, field -from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet from typing import TYPE_CHECKING +from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet + from atomate2.vasp.sets.base import VaspInputGenerator if TYPE_CHECKING: from pymatgen.io.vasp import Kpoints + @dataclass class EosSetGenerator(VaspInputGenerator): """Class to generate VASP EOS deformation + relax input sets.""" @@ -295,7 +297,7 @@ class MPMetaGGAEosPreRelaxSetGenerator(VaspInputGenerator): auto_kspacing: bool = False inherit_incar: bool = False - @property + @property def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index 4a8cd38197..a1cc66ca74 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -15,6 +15,7 @@ _matpes_config_no_magmom = MatPESStaticSet.CONFIG _matpes_config_no_magmom["INCAR"].pop("MAGMOM") + @dataclass class MatPesGGAStaticSetGenerator(VaspInputGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" @@ -23,6 +24,7 @@ class MatPesGGAStaticSetGenerator(VaspInputGenerator): auto_ismear: bool = False auto_kspacing: bool = False + @dataclass class MatPesMetaGGAStaticSetGenerator(MatPesGGAStaticSetGenerator): """Class to generate MP-compatible VASP meta-GGA static input sets.""" diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index c9b7fbf644..1328d56b54 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -9,15 +9,17 @@ from __future__ import annotations from dataclasses import dataclass, field + from pymatgen.io.vasp import Kpoints from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet from atomate2.vasp.sets.core import RelaxSetGenerator, StaticSetGenerator + @dataclass class MPGGARelaxSetGenerator(RelaxSetGenerator): """Class to generate MP-compatible VASP GGA relaxation input sets. - + reciprocal_density (int): For static calculations, we usually set the reciprocal density by volume. This is a convenience arg to change that, rather than using user_kpoints_settings. Defaults to 100, @@ -34,6 +36,7 @@ class MPGGARelaxSetGenerator(RelaxSetGenerator): inherit_incar: bool | None = False bandgap_tol: float = None + @dataclass class MPGGAStaticSetGenerator(StaticSetGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" @@ -80,24 +83,32 @@ def incar_updates(self) -> dict: @property def kpoints_updates(self) -> dict | Kpoints: """Updates to the kpoints configuration for this calculation type. - + This function is adapted from pymatgen.io.vasp.sets.MPStaticSet. Thanks to @Andrew-S-Rosen for finding this discrepancy in issue 844: https://github.com/materialsproject/atomate2/issues/844 """ factor = 1.0 - if self.bandgap is not None and self.small_gap_multiply and self.bandgap <= self.small_gap_multiply[0]: + if ( + self.bandgap is not None + and self.small_gap_multiply + and self.bandgap <= self.small_gap_multiply[0] + ): factor = self.small_gap_multiply[1] # prefer to use k-point scheme from previous run - if self.prev_kpoints and self.prev_kpoints.style == Kpoints.supported_modes.Monkhorst: # type: ignore + if ( + self.prev_kpoints + and isinstance(self.prev_kpoints, Kpoints) + and self.prev_kpoints.style == Kpoints.supported_modes.Monkhorst + ): kpoints = Kpoints.automatic_density_by_vol( - self.structure, # type: ignore + self.structure, int(self.reciprocal_density * factor), self.force_gamma, ) - k_div = [kp + 1 if kp % 2 == 1 else kp for kp in kpoints.kpts[0]] # type: ignore - return Kpoints.monkhorst_automatic(k_div) # type: ignore + k_div = [kp + 1 if kp % 2 == 1 else kp for kp in kpoints.kpts[0]] + return Kpoints.monkhorst_automatic(k_div) return {"reciprocal_density": self.reciprocal_density * factor} @@ -116,7 +127,7 @@ class MPMetaGGAStaticSetGenerator(StaticSetGenerator): def incar_updates(self) -> dict: """Get updates to the INCAR for this calculation type. - Returns + Returns ------- dict A dictionary of updates to apply. diff --git a/tests/vasp/sets/test_mp.py b/tests/vasp/sets/test_mp.py index 8f1a08df29..7dbae82ceb 100644 --- a/tests/vasp/sets/test_mp.py +++ b/tests/vasp/sets/test_mp.py @@ -52,7 +52,7 @@ def test_mp_sets(set_generator: VaspInputGenerator) -> None: ) assert mp_set.inherit_incar is False assert mp_set.auto_ismear is False - assert mp_set.auto_kspacing is (True if "Meta" in set_generator.__name__ else False) + assert mp_set.auto_kspacing is ("Meta" in set_generator.__name__) assert mp_set.force_gamma is True assert mp_set.auto_lreal is False assert mp_set.auto_metal_kpoints is True diff --git a/tests/vasp/test_base.py b/tests/vasp/test_base.py index 95c907d7cf..b0137beb7c 100644 --- a/tests/vasp/test_base.py +++ b/tests/vasp/test_base.py @@ -1,11 +1,10 @@ from __future__ import annotations -import pytest from custodian.vasp.handlers import ErrorHandler -from pymatgen.core import Lattice, Structure from atomate2.vasp.run import DEFAULT_HANDLERS + def test_default_handlers(): assert len(DEFAULT_HANDLERS) >= 8 assert all(isinstance(handler, ErrorHandler) for handler in DEFAULT_HANDLERS) diff --git a/tests/vasp/test_sets.py b/tests/vasp/test_sets.py index 96978eff00..981096624d 100644 --- a/tests/vasp/test_sets.py +++ b/tests/vasp/test_sets.py @@ -188,8 +188,8 @@ def test_set_kspacing_and_auto_ismear( static_set = MPMetaGGARelaxSetGenerator( auto_ismear=True, auto_kspacing=True, - structure = struct_no_magmoms, - bandgap = bandgap + structure=struct_no_magmoms, + bandgap=bandgap, ) incar = static_set.incar From e580080e9ba2571891716b739a784fbb527743ee Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 16 May 2024 13:50:30 -0700 Subject: [PATCH 04/59] move type import to type_checking block --- src/atomate2/vasp/sets/base.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index f03b415c5d..7cc40d7934 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -9,12 +9,13 @@ from monty.serialization import loadfn from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar, VaspInput -from pymatgen.io.vasp.sets import DictSet, UserPotcarFunctional +from pymatgen.io.vasp.sets import DictSet from atomate2 import SETTINGS if TYPE_CHECKING: from pymatgen.core import Structure + from pymatgen.io.vasp.sets import UserPotcarFunctional _BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") From e348dfeac920aaf5ffda49d9caa806980e565d36 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 16 May 2024 13:56:57 -0700 Subject: [PATCH 05/59] remove duplicated MP yaml files --- src/atomate2/vasp/sets/BaseMPGGASet.yaml | 207 ------------------ .../vasp/sets/BaseMPR2SCANRelaxSet.yaml | 160 -------------- 2 files changed, 367 deletions(-) delete mode 100644 src/atomate2/vasp/sets/BaseMPGGASet.yaml delete mode 100644 src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml diff --git a/src/atomate2/vasp/sets/BaseMPGGASet.yaml b/src/atomate2/vasp/sets/BaseMPGGASet.yaml deleted file mode 100644 index 5d94e66427..0000000000 --- a/src/atomate2/vasp/sets/BaseMPGGASet.yaml +++ /dev/null @@ -1,207 +0,0 @@ -# Default VASP settings for GGA/GGA+U calculations in the Materials Project. -# Reasonably robust. Use this if you intend to combine your calculated data -# with Materials Project data for analysis. -INCAR: - ALGO: FAST - EDIFF_PER_ATOM: 5.0e-05 - ENCUT: 520 - IBRION: 2 - ISIF: 3 - ISMEAR: -5 - ISPIN: 2 - LASPH: true - LDAU: true - LDAUJ: - F: - Co: 0 - Cr: 0 - Fe: 0 - Mn: 0 - Mo: 0 - Ni: 0 - V: 0 - W: 0 - O: - Co: 0 - Cr: 0 - Fe: 0 - Mn: 0 - Mo: 0 - Ni: 0 - V: 0 - W: 0 - LDAUL: - F: - Co: 2 - Cr: 2 - Fe: 2 - Mn: 2 - Mo: 2 - Ni: 2 - V: 2 - W: 2 - O: - Co: 2 - Cr: 2 - Fe: 2 - Mn: 2 - Mo: 2 - Ni: 2 - V: 2 - W: 2 - LDAUTYPE: 2 - LDAUU: - F: - Co: 3.32 - Cr: 3.7 - Fe: 5.3 - Mn: 3.9 - Mo: 4.38 - Ni: 6.2 - V: 3.25 - W: 6.2 - O: - Co: 3.32 - Cr: 3.7 - Fe: 5.3 - Mn: 3.9 - Mo: 4.38 - Ni: 6.2 - V: 3.25 - W: 6.2 - LDAUPRINT: 1 - LORBIT: 11 - LREAL: AUTO - LWAVE: false - MAGMOM: - Ce: 5 - Ce3+: 1 - Co: 0.6 - Co3+: 0.6 - Co4+: 1 - Cr: 5 - Dy3+: 5 - Er3+: 3 - Eu: 10 - Eu2+: 7 - Eu3+: 6 - Fe: 5 - Gd3+: 7 - Ho3+: 4 - La3+: 0.6 - Lu3+: 0.6 - Mn: 5 - Mn3+: 4 - Mn4+: 3 - Mo: 5 - Nd3+: 3 - Ni: 5 - Pm3+: 4 - Pr3+: 2 - Sm3+: 5 - Tb3+: 6 - Tm3+: 2 - V: 5 - W: 5 - Yb3+: 1 - NELM: 100 - NSW: 99 - PREC: Accurate - SIGMA: 0.05 -KPOINTS: - reciprocal_density: 64 - reciprocal_density_metal: 200 -POTCAR_FUNCTIONAL: PBE -POTCAR: - Ac: Ac - Ag: Ag - Al: Al - Ar: Ar - As: As - Au: Au - B: B - Ba: Ba_sv - Be: Be_sv - Bi: Bi - Br: Br - C: C - Ca: Ca_sv - Cd: Cd - Ce: Ce - Cl: Cl - Co: Co - Cr: Cr_pv - Cs: Cs_sv - Cu: Cu_pv - Dy: Dy_3 - Er: Er_3 - Eu: Eu - F: F - Fe: Fe_pv - Ga: Ga_d - Gd: Gd - Ge: Ge_d - H: H - He: He - Hf: Hf_pv - Hg: Hg - Ho: Ho_3 - I: I - In: In_d - Ir: Ir - K: K_sv - Kr: Kr - La: La - Li: Li_sv - Lu: Lu_3 - Mg: Mg_pv - Mn: Mn_pv - Mo: Mo_pv - N: N - Na: Na_pv - Nb: Nb_pv - Nd: Nd_3 - Ne: Ne - Ni: Ni_pv - Np: Np - O: O - Os: Os_pv - P: P - Pa: Pa - Pb: Pb_d - Pd: Pd - Pm: Pm_3 - Pr: Pr_3 - Pt: Pt - Pu: Pu - Rb: Rb_sv - Re: Re_pv - Rh: Rh_pv - Ru: Ru_pv - S: S - Sb: Sb - Sc: Sc_sv - Se: Se - Si: Si - Sm: Sm_3 - Sn: Sn_d - Sr: Sr_sv - Ta: Ta_pv - Tb: Tb_3 - Tc: Tc_pv - Te: Te - Th: Th - Ti: Ti_pv - Tl: Tl_d - Tm: Tm_3 - U: U - V: V_pv - W: W_pv - Xe: Xe - Y: Y_sv - # 2023-05-02: Yb_3 would be better here but isn't available yet in the old PBE POTCARs as Yb_2 - # gives incorrect thermodynamics for most systems since Yb usually has oxidation state Yb3+ - # https://github.com/materialsproject/pymatgen/issues/2968 - Yb: Yb_2 - Zn: Zn - Zr: Zr_sv diff --git a/src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml b/src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml deleted file mode 100644 index 11029bf447..0000000000 --- a/src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml +++ /dev/null @@ -1,160 +0,0 @@ -# Default VASP settings for calculations in the Materials Project -# using the Regularized-Restored Strongly Constrained and Appropriately -# Normed functional (r2SCAN). -INCAR: - ALGO: ALL - EDIFF: 1.e-05 - EDIFFG: -0.02 - ENAUG: 1360 - ENCUT: 680 - IBRION: 2 - ISIF: 3 - ISMEAR: 0 # included to have some reasonable default - ISPIN: 2 - KSPACING: 0.22 # included to have some reasonable default - LAECHG: True - LASPH: True - LCHARG: True - LELF: False # LELF = True restricts calculation to KPAR = 1 - LMIXTAU: True - LORBIT: 11 - LREAL: Auto - LVTOT: True - LWAVE: False - METAGGA: R2SCAN - NELM: 200 - NSW: 99 - PREC: Accurate - SIGMA: 0.05 # included to have some reasonable default - MAGMOM: - Ce: 5 - Ce3+: 1 - Co: 0.6 - Co3+: 0.6 - Co4+: 1 - Cr: 5 - Dy3+: 5 - Er3+: 3 - Eu: 10 - Eu2+: 7 - Eu3+: 6 - Fe: 5 - Gd3+: 7 - Ho3+: 4 - La3+: 0.6 - Lu3+: 0.6 - Mn: 5 - Mn3+: 4 - Mn4+: 3 - Mo: 5 - Nd3+: 3 - Ni: 5 - Pm3+: 4 - Pr3+: 2 - Sm3+: 5 - Tb3+: 6 - Tm3+: 2 - V: 5 - W: 5 - Yb3+: 1 -POTCAR_FUNCTIONAL: PBE_54 -POTCAR: - Ac: Ac - Ag: Ag - Al: Al - Am: Am - Ar: Ar - As: As - At: At - Au: Au - B: B - Ba: Ba_sv - Be: Be_sv - Bi: Bi - Br: Br - C: C - Ca: Ca_sv - Cd: Cd - Ce: Ce - Cf: Cf - Cl: Cl - Cm: Cm - Co: Co - Cr: Cr_pv - Cs: Cs_sv - Cu: Cu_pv - Dy: Dy_3 - Er: Er_3 - Eu: Eu - F: F - Fe: Fe_pv - Fr: Fr_sv - Ga: Ga_d - Gd: Gd - Ge: Ge_d - H: H - He: He - Hf: Hf_pv - Hg: Hg - Ho: Ho_3 - I: I - In: In_d - Ir: Ir - K: K_sv - Kr: Kr - La: La - Li: Li_sv - Lu: Lu_3 - Mg: Mg_pv - Mn: Mn_pv - Mo: Mo_pv - N: N - Na: Na_pv - Nb: Nb_pv - Nd: Nd_3 - Ne: Ne - Ni: Ni_pv - Np: Np - O: O - Os: Os_pv - P: P - Pa: Pa - Pb: Pb_d - Pd: Pd - Pm: Pm_3 - Po: Po_d - Pr: Pr_3 - Pt: Pt - Pu: Pu - Ra: Ra_sv - Rb: Rb_sv - Re: Re_pv - Rh: Rh_pv - Rn: Rn - Ru: Ru_pv - S: S - Sb: Sb - Sc: Sc_sv - Se: Se - Si: Si - Sm: Sm_3 - Sn: Sn_d - Sr: Sr_sv - Ta: Ta_pv - Tb: Tb_3 - Tc: Tc_pv - Te: Te - Th: Th - Ti: Ti_pv - Tl: Tl_d - Tm: Tm_3 - U: U - V: V_pv - W: W_sv - Xe: Xe - Y: Y_sv - # 2023-05-02: change Yb_2 to Yb_3 as Yb_2 gives incorrect thermodynamics for most systems with Yb3+ - # https://github.com/materialsproject/pymatgen/issues/2968 - Yb: Yb_3 - Zn: Zn - Zr: Zr_sv From fbb94a42b4c9a16634056954db34d8d5e343a0ae Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Thu, 16 May 2024 18:02:01 -0400 Subject: [PATCH 06/59] drop dict.get(key, None) -> dict.get(key) --- src/atomate2/abinit/sets/base.py | 11 +++++----- src/atomate2/abinit/utils/history.py | 2 +- src/atomate2/common/files.py | 20 +++++++++---------- src/atomate2/common/jobs/defect.py | 2 +- src/atomate2/vasp/flows/defect.py | 4 ++-- src/atomate2/vasp/sets/base.py | 12 +++++------ src/atomate2/vasp/sets/core.py | 3 +-- tests/aims/test_flows/test_phonon_workflow.py | 4 ++-- tests/vasp/lobster/conftest.py | 6 +++--- 9 files changed, 31 insertions(+), 33 deletions(-) diff --git a/src/atomate2/abinit/sets/base.py b/src/atomate2/abinit/sets/base.py index 88f4512e9b..c1108d1591 100644 --- a/src/atomate2/abinit/sets/base.py +++ b/src/atomate2/abinit/sets/base.py @@ -325,12 +325,11 @@ def get_input_set( ---------- structure : Structure Pymatgen Structure object. - restart_from : str or Path or list or tuple - Directory (as a str or Path) or list/tuple of 1 directory (as a str - or Path) to restart from. - prev_outputs : str or Path or list or tuple - Directory (as a str or Path) or list/tuple of directories (as a str - or Path) needed as dependencies for the AbinitInputSet generated. + restart_from : str | Path | list | tuple + Directory or list/tuple of 1 directory to restart from. + prev_outputs : str | Path | list | tuple + Directory or list/tuple of directories needed as dependencies for the + AbinitInputSet generated. """ # Get the pseudos as a PseudoTable pseudos = as_pseudo_table(self.pseudos) if self.pseudos else None diff --git a/src/atomate2/abinit/utils/history.py b/src/atomate2/abinit/utils/history.py index dc51659e30..87888b59c3 100644 --- a/src/atomate2/abinit/utils/history.py +++ b/src/atomate2/abinit/utils/history.py @@ -195,7 +195,7 @@ def get_total_run_time(self) -> Any: """Get the total run time based summing the abinit stop event run times.""" total_run_time = 0 for te in self.get_events_by_types(JobEvent.ABINIT_STOP): - run_time = te.details.get("run_time", None) + run_time = te.details.get("run_time") if run_time: total_run_time += run_time diff --git a/src/atomate2/common/files.py b/src/atomate2/common/files.py index ebc818bb6b..8aa18f7958 100644 --- a/src/atomate2/common/files.py +++ b/src/atomate2/common/files.py @@ -35,11 +35,11 @@ def copy_files( either "usernamehost" or just "host" in which case the username will be inferred from the current user. If ``None``, the local filesystem will be used as the source. - include_files : None or list of (str or .Path) + include_files : None | list[str | Path] Filenames to include as a list of str or Path objects given relative to ``src_dir``. Glob file paths are supported, e.g. "\*.dat". If ``None``, all files in the source directory will be copied. - exclude_files : None or list of (str or .Path) + exclude_files : None | list[str | Path] Filenames to exclude. Supports glob file matching, e.g., "\*.dat". suffix : str A suffix to add to copied files. For example ".original". @@ -97,11 +97,11 @@ def delete_files( The hostname used to specify a remote filesystem. Can be given as either "username@host" or just "host" in which case the username will be inferred from the current user. If ``None``, the local filesystem will be used. - include_files : None or list of (str or Path) + include_files : None or list of (str | Path) Filenames to include as a list of str or Path objects given relative to directory. Glob file paths are supported, e.g. "\*.dat". If ``None``, all files in the directory will be deleted. - exclude_files : None or list of (str or Path) + exclude_files : None or list of (str | Path) Filenames to exclude. Supports glob file matching, e.g., "\*.dat". allow_missing : bool Whether to error if a file in ``include_files`` is not present in the directory. @@ -188,11 +188,11 @@ def gzip_files( The hostname used to specify a remote filesystem. Can be given as either "username@host" or just "host" in which case the username will be inferred from the current user. If ``None``, the local filesystem will be used. - include_files : None or list of (str or Path) + include_files : None or list of (str | Path) Filenames to include as a list of str or Path objects given relative to directory. Glob file paths are supported, e.g. "\*.dat". If ``None``, all files in the directory will be gzipped. - exclude_files : None or list of (str or Path) + exclude_files : None or list of (str | Path) Filenames to exclude. Supports glob file matching, e.g., "\*.dat". allow_missing : bool Whether to error if a file in ``include_files`` is not present in the directory. @@ -241,11 +241,11 @@ def gunzip_files( The hostname used to specify a remote filesystem. Can be given as either "username@host" or just "host" in which case the username will be inferred from the current user. If ``None``, the local filesystem will be used. - include_files : None or list of (str or Path) + include_files : None or list of (str | Path) Filenames to include as a list of str or Path objects given relative to directory. Glob file paths are supported, e.g. "\*.dat". If ``None``, all gzipped files in the directory will be gunzipped. - exclude_files : None or list of (str or Path) + exclude_files : None or list of (str | Path) Filenames to exclude. Supports glob file matching, e.g., "\*.dat". allow_missing : bool Whether to error if a file in ``include_files`` is not present in the directory. @@ -287,11 +287,11 @@ def find_and_filter_files( A file client. directory : str or Path A directory in which to find files. - include_files : None or list of (str or Path) + include_files : None or list of (str | Path) Filenames to include as a list of str or Path objects given relative to directory. Glob file paths are supported, e.g. "\*.dat". If ``None``, all files in the source directory will be returned. - exclude_files : None or list of (str or Path) + exclude_files : None or list of (str | Path) Filenames to exclude. Supports glob file matching, e.g., "\*.dat". host : str or None A hostname used to specify a remote filesystem. Can be given as either diff --git a/src/atomate2/common/jobs/defect.py b/src/atomate2/common/jobs/defect.py index 7871c01cef..b2521ec399 100644 --- a/src/atomate2/common/jobs/defect.py +++ b/src/atomate2/common/jobs/defect.py @@ -459,7 +459,7 @@ def get_defect_entry(charge_state_summary: dict, bulk_summary: dict) -> list[dic "bulk_dir_name": bulk_dir_name, "bulk_locpot": bulk_locpot, "bulk_uuid": bulk_summary.get("uuid"), - "defect_uuid": qq_summary.get("uuid", None), + "defect_uuid": qq_summary.get("uuid"), } ) return defect_ent_res diff --git a/src/atomate2/vasp/flows/defect.py b/src/atomate2/vasp/flows/defect.py index c863c91631..a4a7b546f4 100644 --- a/src/atomate2/vasp/flows/defect.py +++ b/src/atomate2/vasp/flows/defect.py @@ -207,8 +207,8 @@ def check_defect_relax_maker(relax_maker: RelaxMaker) -> RelaxMaker: input_gen = relax_maker.input_set_generator if input_gen.use_structure_charge is False: raise ValueError("use_structure_charge should be set to True") - isif_ = input_gen.incar_updates.get("ISIF", None) - isif = input_gen.user_incar_settings.get("ISIF", isif_) + default_isif = input_gen.incar_updates.get("ISIF") + isif = input_gen.user_incar_settings.get("ISIF", default_isif) if isif != 2: raise ValueError("ISIF should be set to 2") return relax_maker diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 7cc40d7934..c99b6286af 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -36,9 +36,9 @@ class VaspInputGenerator(DictSet): determined is as follows: 1. If the site itself has a magmom setting (i.e. site.properties["magmom"] = float), - that is used. This can be set with structure.add_site_property(). + that is used. This can be set with structure.add_site_property(). 2. If the species of the site has a spin setting, that is used. This can be set - with structure.add_spin_by_element(). + with structure.add_spin_by_element(). 3. If the species itself has a particular setting in the config file, that is used, e.g. Mn3+ may have a different magmom than Mn4+. 4. Lastly, the element symbol itself is checked in the config file. If @@ -66,7 +66,7 @@ class VaspInputGenerator(DictSet): unset. For example, {"ENCUT": None} will remove ENCUT from the incar settings. Finally, KSPACING is a special setting and can be set to "auto" in which the KSPACING is set automatically based on the band gap. - user_kpoints_settings (dict or Kpoints): Allow user to override kpoints setting + user_kpoints_settings (dict | Kpoints): Allow user to override kpoints setting by supplying a dict. e.g. {"reciprocal_density": 1000}. User can also supply Kpoints object. user_potcar_settings (dict): Allow user to override POTCARs. e.g. {"Gd": @@ -84,7 +84,7 @@ class VaspInputGenerator(DictSet): to use the Automatic Density kpoint scheme, which will use the Gamma centered generation scheme for hexagonal cells, and Monkhorst-Pack otherwise. - reduce_structure (None/str): Before generating the input files, generate the + reduce_structure (None | str): Before generating the input files, generate the reduced structure. Default (None), does not alter the structure. Valid values: None, "niggli", "LLL". vdw: Adds default parameters for van-der-Waals functionals supported by VASP to @@ -128,9 +128,9 @@ class VaspInputGenerator(DictSet): system is considered metallic. Defaults to 1e-4 (eV). bandgap (float): Used for determining KSPACING if KSPACING == "auto" or ISMEAR if auto_ismear == True. Set automatically when using from_prev_calc. - prev_incar (str or dict): Previous INCAR used for setting parent INCAR when + prev_incar (str | dict): Previous INCAR used for setting parent INCAR when inherit_incar == True. Set automatically when using from_prev_calc. - prev_kpoints (str or Kpoints): Previous Kpoints. Set automatically when using + prev_kpoints (str | Kpoints): Previous Kpoints. Set automatically when using from_prev_calc. """ diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index a93dc89982..84bd676ee7 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -193,8 +193,7 @@ def incar_updates(self) -> dict: if self.prev_vasprun is not None: # set NBANDS n_bands = ( - self.prev_vasprun.parameters.get("NBANDS", None) - or self.estimate_nbands() + self.prev_vasprun.parameters.get("NBANDS") or self.estimate_nbands() ) updates["NBANDS"] = int(np.ceil(n_bands * self.nbands_factor)) diff --git a/tests/aims/test_flows/test_phonon_workflow.py b/tests/aims/test_flows/test_phonon_workflow.py index 1270905fb9..29a0696587 100644 --- a/tests/aims/test_flows/test_phonon_workflow.py +++ b/tests/aims/test_flows/test_phonon_workflow.py @@ -213,7 +213,7 @@ def test_phonon_default_flow(si, tmp_path, mock_aims, species_dir): # automatically use fake FHI-aims mock_aims(ref_paths, fake_run_aims_kwargs) - aims_sd = os.environ.get("AIMS_SPECIES_DIR", None) + aims_sd = os.environ.get("AIMS_SPECIES_DIR") os.environ["AIMS_SPECIES_DIR"] = str(species_dir / "light") maker = PhononMaker() @@ -275,7 +275,7 @@ def test_phonon_default_socket_flow(si, tmp_path, mock_aims, species_dir): from atomate2.aims.flows.phonons import PhononMaker - aims_sd = os.environ.get("AIMS_SPECIES_DIR", None) + aims_sd = os.environ.get("AIMS_SPECIES_DIR") os.environ["AIMS_SPECIES_DIR"] = str(species_dir / "light") # mapping from job name to directory containing test files diff --git a/tests/vasp/lobster/conftest.py b/tests/vasp/lobster/conftest.py index 64abb34b0f..ffb59ecdd0 100644 --- a/tests/vasp/lobster/conftest.py +++ b/tests/vasp/lobster/conftest.py @@ -131,9 +131,9 @@ def verify_inputs(ref_path: str | Path, lobsterin_settings: Sequence[str]): # Check lobsterin ref = Lobsterin.from_file(ref_path / "inputs" / "lobsterin") - for p in lobsterin_settings: - if user.get(p, None) != ref.get(p, None): - raise ValueError(f"lobsterin value of {p} is inconsistent!") + for key in lobsterin_settings: + if user.get(key) != ref.get(key): + raise ValueError(f"lobsterin value of {key} is inconsistent!") def copy_lobster_outputs(ref_path: str | Path): From 14f67fee50c178736e2045b9c89f2e9cca176190 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 17 May 2024 10:48:23 -0700 Subject: [PATCH 07/59] change inheritance slightly, install pmg from pr --- .github/workflows/testing.yml | 5 +- src/atomate2/cp2k/jobs/base.py | 2 +- src/atomate2/vasp/sets/base.py | 89 +++++-------------- src/atomate2/vasp/sets/core.py | 4 +- src/atomate2/vasp/sets/matpes.py | 6 +- .../pbe_static/inputs/INCAR | 1 + .../r2scan_static/inputs/INCAR | 1 + tests/vasp/jobs/test_matpes.py | 7 +- tests/vasp/{test_base.py => test_run.py} | 0 9 files changed, 35 insertions(+), 80 deletions(-) rename tests/vasp/{test_base.py => test_run.py} (100%) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 2f1e31a4f6..c53b543a9f 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -68,8 +68,9 @@ jobs: pip install --no-deps nequip==0.5.6 - name: Install pymatgen from master if triggered by pymatgen repo dispatch - if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' - run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' +# if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' +# run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' + run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@refs/pull/854/head' - name: Test env: diff --git a/src/atomate2/cp2k/jobs/base.py b/src/atomate2/cp2k/jobs/base.py index 6d5608dbd0..6be8c4d600 100644 --- a/src/atomate2/cp2k/jobs/base.py +++ b/src/atomate2/cp2k/jobs/base.py @@ -92,7 +92,7 @@ class BaseCp2kMaker(Maker): ---------- name : str The job name. - input_set_generator : .VaspInputGenerator + input_set_generator : .Cp2kInputGenerator A generator used to make the input set. write_input_set_kwargs : dict Keyword arguments that will get passed to :obj:`.write_cp2k_input_set`. diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index c99b6286af..41642e9ee9 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -4,27 +4,26 @@ from dataclasses import dataclass, field from importlib.resources import files as get_mod_path -from pathlib import Path from typing import TYPE_CHECKING, Literal from monty.serialization import loadfn -from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar, VaspInput -from pymatgen.io.vasp.sets import DictSet +from pymatgen.io.vasp.sets import VaspInputSet from atomate2 import SETTINGS if TYPE_CHECKING: from pymatgen.core import Structure + from pymatgen.io.vasp import Kpoints from pymatgen.io.vasp.sets import UserPotcarFunctional _BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") - @dataclass -class VaspInputGenerator(DictSet): - """ - atomate2 subclass of DictSet to generate VASP input sets. - +class VaspInputGenerator(VaspInputSet): + """Base atomate2 implementation of a VASP input set. + + Base class representing a set of VASP input parameters with a structure + supplied as init parameters and initialized from a dict of settings. This allows arbitrary settings to be input. In general, this is rarely used directly unless there is a source of settings in yaml format (e.g., from a REST interface). It is typically used by other @@ -35,13 +34,14 @@ class VaspInputGenerator(DictSet): structure and the configuration settings. The order in which the magmom is determined is as follows: - 1. If the site itself has a magmom setting (i.e. site.properties["magmom"] = float), - that is used. This can be set with structure.add_site_property(). - 2. If the species of the site has a spin setting, that is used. This can be set - with structure.add_spin_by_element(). - 3. If the species itself has a particular setting in the config file, that + 1. If the site is specified in user_incar_settings, use that setting. + 2. If the site itself has a magmom setting (i.e. site.properties["magmom"] = float), + that is used. This can be set with structure.add_site_property(). + 3. If the species of the site has a spin setting, that is used. This can be set + with structure.add_spin_by_element(). + 4. If the species itself has a particular setting in the config file, that is used, e.g. Mn3+ may have a different magmom than Mn4+. - 4. Lastly, the element symbol itself is checked in the config file. If + 5. Lastly, the element symbol itself is checked in the config file. If there are no settings, a default value of 0.6 is used. Args: @@ -82,9 +82,8 @@ class VaspInputGenerator(DictSet): "PBE_54", "LDA", "LDA_52", "LDA_54", "PW91", "LDA_US", "PW91_US". force_gamma (bool): Force gamma centered kpoint generation. Default (False) is to use the Automatic Density kpoint scheme, which will use the Gamma - centered generation scheme for hexagonal cells, and - Monkhorst-Pack otherwise. - reduce_structure (None | str): Before generating the input files, generate the + centered generation scheme for hexagonal cells, and Monkhorst-Pack otherwise. + reduce_structure (None/str): Before generating the input files, generate the reduced structure. Default (None), does not alter the structure. Valid values: None, "niggli", "LLL". vdw: Adds default parameters for van-der-Waals functionals supported by VASP to @@ -106,6 +105,8 @@ class VaspInputGenerator(DictSet): calculation. This might be useful to port Custodian fixes to child jobs but can also be dangerous e.g. when switching from GGA to meta-GGA or relax to static jobs. Defaults to True. + auto_kspacing (bool): If true, determines the value of KSPACING from the bandgap + of a previous calculation. auto_ismear (bool): If true, the values for ISMEAR and SIGMA will be set automatically depending on the bandgap of the system. If the bandgap is not known (e.g., there is no previous VASP directory) then ISMEAR=0 and @@ -121,8 +122,8 @@ class VaspInputGenerator(DictSet): If True, automatically use the VASP recommended LREAL based on cell size. auto_metal_kpoints If true and the system is metallic, try and use ``reciprocal_density_metal`` - instead of ``reciprocal_density`` for metallic systems. - Note, this only works if the bandgap is not None. + instead of ``reciprocal_density`` for metallic systems. Note, this only works + if the bandgap is not None. bandgap_tol (float): Tolerance for determining if a system is metallic when KSPACING is set to "auto". If the bandgap is less than this value, the system is considered metallic. Defaults to 1e-4 (eV). @@ -160,52 +161,4 @@ class VaspInputGenerator(DictSet): bandgap_tol: float = SETTINGS.BANDGAP_TOL bandgap: float | None = None prev_incar: str | dict | None = None - prev_kpoints: str | Kpoints | None = None - - @staticmethod - def from_directory(directory: str | Path, optional_files: dict = None) -> VaspInput: - """Load a set of VASP inputs from a directory. - - Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read - unless optional_filenames is specified. - - Parameters - ---------- - directory - Directory to read VASP inputs from. - optional_files - Optional files to read in as well as a dict of {filename: Object class}. - Object class must have a static/class method from_file. - """ - directory = Path(directory) - objs = {"INCAR": Incar, "KPOINTS": Kpoints, "POSCAR": Poscar, "POTCAR": Potcar} - - inputs = {} - for name, obj in objs.items(): - if (directory / name).exists(): - inputs[name.lower()] = obj.from_file(directory / name) - else: - # handle the case where there is no KPOINTS file - inputs[name.lower()] = None - - optional_inputs = {} - if optional_files is not None: - for name, obj in optional_files.items(): - optional_inputs[name] = obj.from_file(directory / name) - - return VaspInput( - incar=inputs["INCAR"], - kpoints=inputs["KPOINTS"], - poscar=inputs["POSCAR"], - potcar=inputs["POTCAR"], - optional_files=optional_inputs, - ) - - def _get_nedos(self, dedos: float) -> int: - """Automatic setting of nedos using the energy range and the energy step.""" - if self.prev_vasprun is None: - return 2000 - - emax = max(eigs.max() for eigs in self.prev_vasprun.eigenvalues.values()) - emin = min(eigs.min() for eigs in self.prev_vasprun.eigenvalues.values()) - return int((emax - emin) / dedos) + prev_kpoints: str | Kpoints | None = None \ No newline at end of file diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index 84bd676ee7..a1cb717632 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -20,7 +20,6 @@ logger = logging.getLogger(__name__) - @dataclass class RelaxSetGenerator(VaspInputGenerator): """Class to generate VASP relaxation input sets.""" @@ -35,8 +34,7 @@ def incar_updates(self) -> dict: A dictionary of updates to apply. """ return {"NSW": 99, "LCHARG": False, "ISIF": 3, "IBRION": 2} - - + @dataclass class TightRelaxSetGenerator(VaspInputGenerator): """Class to generate tight VASP relaxation input sets.""" diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index a1cc66ca74..db3161d5bd 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -12,15 +12,11 @@ from atomate2.vasp.sets.base import VaspInputGenerator -_matpes_config_no_magmom = MatPESStaticSet.CONFIG -_matpes_config_no_magmom["INCAR"].pop("MAGMOM") - - @dataclass class MatPesGGAStaticSetGenerator(VaspInputGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: _matpes_config_no_magmom) + config_dict: dict = field(default_factory=lambda: MatPESStaticSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False diff --git a/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/INCAR b/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/INCAR index ca8fe85a58..218bb31da8 100644 --- a/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/INCAR +++ b/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/INCAR @@ -14,6 +14,7 @@ LMIXTAU = True LORBIT = 11 LREAL = False LWAVE = True +MAGMOM = 0.6 0.6 NELM = 200 NSW = 0 PREC = Accurate diff --git a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR b/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR index 53538e161a..505b287c27 100644 --- a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR +++ b/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR @@ -13,6 +13,7 @@ LMIXTAU = True LORBIT = 11 LREAL = False LWAVE = False +MAGMOM = 0.6 0.6 METAGGA = R2scan NELM = 200 NSW = 0 diff --git a/tests/vasp/jobs/test_matpes.py b/tests/vasp/jobs/test_matpes.py index 42e4aaf237..0a5920d6ca 100644 --- a/tests/vasp/jobs/test_matpes.py +++ b/tests/vasp/jobs/test_matpes.py @@ -26,6 +26,7 @@ "LORBIT": 11, "LREAL": False, "LWAVE": False, + "MAGMOM": [0.6, 0.6], "NELM": 200, "NSW": 0, "PREC": "Accurate", @@ -77,7 +78,11 @@ def test_matpes_static_maker_default_values(maker_cls: BaseVaspMaker): ) config = maker.input_set_generator.config_dict assert {*config} == {"INCAR", "POTCAR", "PARENT", "POTCAR_FUNCTIONAL"} - assert config["INCAR"] == expected_incar + assert all( + v == expected_incar[k] for k, v in config["INCAR"].items() + if k != "MAGMOM" + ) + def test_matpes_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): diff --git a/tests/vasp/test_base.py b/tests/vasp/test_run.py similarity index 100% rename from tests/vasp/test_base.py rename to tests/vasp/test_run.py From 9e83245db21aa1127d7378ff1b8060402c7d3a19 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 17 May 2024 10:49:46 -0700 Subject: [PATCH 08/59] linting --- src/atomate2/vasp/sets/base.py | 16 +++++++++------- src/atomate2/vasp/sets/core.py | 4 +++- src/atomate2/vasp/sets/matpes.py | 1 + tests/vasp/jobs/test_matpes.py | 4 +--- 4 files changed, 14 insertions(+), 11 deletions(-) diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 41642e9ee9..23cdf4560c 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -18,10 +18,11 @@ _BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") + @dataclass class VaspInputGenerator(VaspInputSet): """Base atomate2 implementation of a VASP input set. - + Base class representing a set of VASP input parameters with a structure supplied as init parameters and initialized from a dict of settings. This allows arbitrary settings to be input. In general, @@ -80,9 +81,10 @@ class VaspInputGenerator(VaspInputSet): user_potcar_functional (str): Functional to use. Default (None) is to use the functional in the config dictionary. Valid values: "PBE", "PBE_52", "PBE_54", "LDA", "LDA_52", "LDA_54", "PW91", "LDA_US", "PW91_US". - force_gamma (bool): Force gamma centered kpoint generation. Default (False) is - to use the Automatic Density kpoint scheme, which will use the Gamma - centered generation scheme for hexagonal cells, and Monkhorst-Pack otherwise. + force_gamma (bool): Force gamma centered kpoint generation. + Default (False) is to use the Automatic Density kpoint scheme, which + will use the Gamma centered generation scheme for hexagonal cells, + and Monkhorst-Pack otherwise. reduce_structure (None/str): Before generating the input files, generate the reduced structure. Default (None), does not alter the structure. Valid values: None, "niggli", "LLL". @@ -122,8 +124,8 @@ class VaspInputGenerator(VaspInputSet): If True, automatically use the VASP recommended LREAL based on cell size. auto_metal_kpoints If true and the system is metallic, try and use ``reciprocal_density_metal`` - instead of ``reciprocal_density`` for metallic systems. Note, this only works - if the bandgap is not None. + instead of ``reciprocal_density`` for metallic systems. + Note, this only works if the bandgap is not None. bandgap_tol (float): Tolerance for determining if a system is metallic when KSPACING is set to "auto". If the bandgap is less than this value, the system is considered metallic. Defaults to 1e-4 (eV). @@ -161,4 +163,4 @@ class VaspInputGenerator(VaspInputSet): bandgap_tol: float = SETTINGS.BANDGAP_TOL bandgap: float | None = None prev_incar: str | dict | None = None - prev_kpoints: str | Kpoints | None = None \ No newline at end of file + prev_kpoints: str | Kpoints | None = None diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index a1cb717632..84bd676ee7 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -20,6 +20,7 @@ logger = logging.getLogger(__name__) + @dataclass class RelaxSetGenerator(VaspInputGenerator): """Class to generate VASP relaxation input sets.""" @@ -34,7 +35,8 @@ def incar_updates(self) -> dict: A dictionary of updates to apply. """ return {"NSW": 99, "LCHARG": False, "ISIF": 3, "IBRION": 2} - + + @dataclass class TightRelaxSetGenerator(VaspInputGenerator): """Class to generate tight VASP relaxation input sets.""" diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index db3161d5bd..bc55ec32e1 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -12,6 +12,7 @@ from atomate2.vasp.sets.base import VaspInputGenerator + @dataclass class MatPesGGAStaticSetGenerator(VaspInputGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" diff --git a/tests/vasp/jobs/test_matpes.py b/tests/vasp/jobs/test_matpes.py index 0a5920d6ca..239735f0f6 100644 --- a/tests/vasp/jobs/test_matpes.py +++ b/tests/vasp/jobs/test_matpes.py @@ -79,10 +79,8 @@ def test_matpes_static_maker_default_values(maker_cls: BaseVaspMaker): config = maker.input_set_generator.config_dict assert {*config} == {"INCAR", "POTCAR", "PARENT", "POTCAR_FUNCTIONAL"} assert all( - v == expected_incar[k] for k, v in config["INCAR"].items() - if k != "MAGMOM" + v == expected_incar[k] for k, v in config["INCAR"].items() if k != "MAGMOM" ) - def test_matpes_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): From 23a9cf0e5d9e769efabab1495326eb7a2394239b Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 17 May 2024 10:57:23 -0700 Subject: [PATCH 09/59] revert vis["INCAR"] --> vis.incar --- src/atomate2/vasp/files.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/vasp/files.py b/src/atomate2/vasp/files.py index 6128dd1a74..d24cefd5c7 100644 --- a/src/atomate2/vasp/files.py +++ b/src/atomate2/vasp/files.py @@ -192,7 +192,7 @@ def write_vasp_input_set( ) if apply_incar_updates: - vis["INCAR"].update(SETTINGS.VASP_INCAR_UPDATES) + vis.incar.update(SETTINGS.VASP_INCAR_UPDATES) if clean_prev: # remove previous inputs (prevents old KPOINTS file from overriding KSPACING) From 97979711827d1733b3ee316b354fe9fa24c0fe06 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 17 May 2024 11:20:53 -0700 Subject: [PATCH 10/59] fix lobster interface --- src/atomate2/vasp/jobs/lobster.py | 11 ++++------- .../mp-754354/computational_data.json.gz | Bin 0 -> 110933 bytes 2 files changed, 4 insertions(+), 7 deletions(-) create mode 100644 tests/test_data/lobster/lobsteroutputs/mp-754354/computational_data.json.gz diff --git a/src/atomate2/vasp/jobs/lobster.py b/src/atomate2/vasp/jobs/lobster.py index 8e0f723b30..0d01575758 100644 --- a/src/atomate2/vasp/jobs/lobster.py +++ b/src/atomate2/vasp/jobs/lobster.py @@ -103,14 +103,11 @@ def get_basis_infos( """ # this logic enables handling of a flow or a simple maker try: - potcar_symbols = vasp_maker.static_maker.input_set_generator._get_potcar( - structure=structure, potcar_spec=True - ) - + vis = vasp_maker.static_maker.input_set_generator except AttributeError: - potcar_symbols = vasp_maker.input_set_generator._get_potcar( - structure=structure, potcar_spec=True - ) + vis = vasp_maker.input_set_generator + vis.structure = structure + potcar_symbols = vis.potcar_symbols # get data from LobsterInput list_basis_dict = Lobsterin.get_all_possible_basis_functions( diff --git a/tests/test_data/lobster/lobsteroutputs/mp-754354/computational_data.json.gz b/tests/test_data/lobster/lobsteroutputs/mp-754354/computational_data.json.gz new file mode 100644 index 0000000000000000000000000000000000000000..e30a131b8cd9bdcbe611c22283c9fe690e46cbe2 GIT binary patch literal 110933 zcmbTdRZtvJ`|XVcLU0MeA$X7hg1ZKHcXxN!1Pku&p22-^clQAXhruPd!^!`xQ|Eja z@45Ld_PXe<>gwLRS3k9%-)gcbB&3F1Nej4lQ%8FzcQ<1#5t& z)sycF7O8ZkPdr7G0b7onx5N*hA1!2Tu6!1E*P8|%K7lSi9qs&np!SWfhyHy>W{-yMYu^F9_NSG}{3(DVEkC7zdV(j14H>anyyM#DGV*7mth;{MI|xAjc};+*bw?rz>z zhxI_;OH*(3BjMR?W}vyv39XH_&7I}U8ELoBDv6>cFOTYY#!p2*|A5Ey*Q2|?J1(C7 zuLaTP!&SbIs$R-n9c^8Hfo`vFE}AtQ?E?IF9^v!GQIMDUj_1R(yDNDf5bBnjufIG- zjX?^NoA(tFN8lR|$qzhLH*$ZFvUzd9eJ6V0o5OX3pwq(5ru}~S2P zx$>(Nl$t6&{T0Oo%vXK6-oVOrFg#Q6Cce3tCbE2;kMkbbIzTYojG^1 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z7TEksgTe_H4JxO5!G-opfwF)YOX>G#R^5bomM%a8lPZYLx;ltya&QuSk|7-x3WqdN zj$BL(k)+vW#8qiN*?(cF4u}NqMWe%L0w-_MwB?*TrjuRJlj5%FLNAF4p>@26IQy(i;&(jPt!5l2mv zpOMX7!N?*gdlYmHS`M#_Ps`_!$j|4zegu51+@!!UyEyV%jeRgC{>(hRI6j~PdNkm~ zqYUWZ@A%=hw)-@V0un4It6jFP@!?tMXdh?CDZ`sOS;qMQ$;){_hMjf;LOHxaP=@J? z2YF6T;w@LTecseRnNg4*M}}<@?cAt?f=)dAv_!ZtoCe&z;@_WDa^#8@>$K z0dZ43owC~a^`Q;Wl>DHlgMSa(;(8n!Y6bR@by`RKLlW^yiBS~`X*t4$@}ScoljrI^2oAn*alC3u>Cgh?9G>lqWqRNH z!Gd`F`s=U1{r3Cc{qpxe|L0GC`Rl*`_UC{7?Vtbn<&QZi*u_ZxPMSY49{bz>3jhHB O{{sN6tcr`vCkX&L+0niL From e73c23971d31a50aaca10f966235cf5eb3708b78 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 29 May 2024 14:18:18 -0700 Subject: [PATCH 12/59] revert pymatgen testing install now that separate pr is merged --- .github/workflows/testing.yml | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index c53b543a9f..2f1e31a4f6 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -68,9 +68,8 @@ jobs: pip install --no-deps nequip==0.5.6 - name: Install pymatgen from master if triggered by pymatgen repo dispatch -# if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' -# run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' - run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@refs/pull/854/head' + if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' + run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' - name: Test env: From ec26140fd4f51d589aefac6fb45a2776b020333a Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 29 May 2024 14:31:12 -0700 Subject: [PATCH 13/59] try to force pip install of pymatgen in testing --- .github/workflows/testing.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 2f1e31a4f6..40e6b58984 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -68,7 +68,7 @@ jobs: pip install --no-deps nequip==0.5.6 - name: Install pymatgen from master if triggered by pymatgen repo dispatch - if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' + #if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' - name: Test From 5610451adfa4bb7531f794f0e41057f127164a18 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 30 May 2024 08:57:57 -0700 Subject: [PATCH 14/59] force pmg to install from git --- .github/workflows/testing.yml | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 40e6b58984..38662e2a1f 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -61,15 +61,16 @@ jobs: python -m pip install --upgrade pip mkdir -p ~/.abinit/pseudos cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos + pip install git+https://github.com/materialsproject/pymatgen # ase needed to get FrechetCellFilter used by ML force fields pip install git+https://gitlab.com/ase/ase pip install .[strict,tests,abinit] pip install torch-runstats pip install --no-deps nequip==0.5.6 - - name: Install pymatgen from master if triggered by pymatgen repo dispatch - #if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' - run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' + #- name: Install pymatgen from master if triggered by pymatgen repo dispatch + # if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' + # run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' - name: Test env: From 8845fd7b2cc39d590bab7d70bbdbfe1c8dc9bde2 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 30 May 2024 11:25:27 -0700 Subject: [PATCH 15/59] improve check_poscar method to account for reordering of sites in POSCAR --- tests/vasp/conftest.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index bd71938e62..fec0a77ba0 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -9,7 +9,7 @@ import pytest from jobflow import CURRENT_JOB from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar -from pymatgen.util.coord import pbc_diff +from pymatgen.util.coord import find_in_coord_list_pbc from pytest import MonkeyPatch import atomate2.vasp.jobs.base @@ -244,10 +244,15 @@ def check_poscar(ref_path: Path): user_frac_coords = user_poscar.structure.frac_coords ref_frac_coords = ref_poscar.structure.frac_coords + + coord_match = [ + len(find_in_coord_list_pbc(ref_frac_coords,coord, atol = 1e-3)) > 0 + for coord in user_frac_coords + ] if ( user_poscar.natoms != ref_poscar.natoms or user_poscar.site_symbols != ref_poscar.site_symbols - or np.any(np.abs(pbc_diff(user_frac_coords, ref_frac_coords)) > 1e-3) + or not all(coord_match) ): ref_poscar_path = ref_path / "inputs" / "POSCAR" user_poscar_path = Path("POSCAR").absolute() From 4de6f7c079163a31efbda3db6aa5483338030a13 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 30 May 2024 11:25:47 -0700 Subject: [PATCH 16/59] linting --- tests/vasp/conftest.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index fec0a77ba0..e5401ac4cd 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -5,7 +5,6 @@ from pathlib import Path from typing import TYPE_CHECKING, Any, Callable, Final, Literal -import numpy as np import pytest from jobflow import CURRENT_JOB from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar @@ -244,9 +243,12 @@ def check_poscar(ref_path: Path): user_frac_coords = user_poscar.structure.frac_coords ref_frac_coords = ref_poscar.structure.frac_coords - + + # In some cases, the ordering of sites can change when copying input files. + # To account for this, we check that the sites are the same, within a tolerance, + # while accounting for PBC. coord_match = [ - len(find_in_coord_list_pbc(ref_frac_coords,coord, atol = 1e-3)) > 0 + len(find_in_coord_list_pbc(ref_frac_coords, coord, atol=1e-3)) > 0 for coord in user_frac_coords ] if ( From 1828d093c71c54fb19c072dbeec41c66ccefa6bc Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 30 May 2024 17:18:11 -0700 Subject: [PATCH 17/59] remove POTCARs and replace with spec where appropriate; remove unused vaspout.h5 files which contain full POTCARs --- .../outputs/vaspout.h5.gz | Bin 153785 -> 0 bytes .../outputs/vaspout.h5.gz | Bin 139887 -> 0 bytes .../outputs/vaspout.h5.gz | Bin 157124 -> 0 bytes .../outputs/vaspout.h5.gz | Bin 154889 -> 0 bytes .../outputs/vaspout.h5.gz | Bin 146870 -> 0 bytes .../outputs/vaspout.h5.gz | Bin 132535 -> 0 bytes .../outputs/vaspout.h5.gz | Bin 147134 -> 0 bytes .../GGA_Relax_1/outputs/POTCAR.orig.gz | Bin 71577 -> 0 bytes .../GGA_Relax_1/outputs/POTCAR.orig.spec | 1 + .../GGA_Relax_1/outputs/vaspout.h5.gz | Bin 159469 -> 0 bytes .../GGA_Relax_2/outputs/POTCAR.orig.gz | Bin 71577 -> 0 bytes .../GGA_Relax_2/outputs/POTCAR.orig.spec | 1 + .../GGA_Relax_2/outputs/vaspout.h5.gz | Bin 159720 -> 0 bytes .../GGA_Static/outputs/POTCAR.orig.gz | Bin 71577 -> 0 bytes .../GGA_Static/outputs/POTCAR.orig.spec | 1 + .../GGA_Static/outputs/vaspout.h5.gz | Bin 159458 -> 0 bytes .../pbesol_pre_relax/outputs/POTCAR.orig.gz | Bin 71577 -> 0 bytes .../pbesol_pre_relax/outputs/POTCAR.orig.spec | 1 + .../outputs/POTCAR.orig.gz | Bin 71577 -> 0 bytes .../outputs/POTCAR.orig.spec | 1 + .../r2scan_relax/outputs/POTCAR.orig.gz | Bin 71577 -> 0 bytes .../r2scan_relax/outputs/POTCAR.orig.spec | 1 + .../vasp/Si_old_double_relax/inputs/POTCAR | 1768 ----------------- .../Si_old_double_relax/inputs/POTCAR.spec | 1 + .../Si_old_double_relax/outputs/POTCAR.gz | 0 .../outputs/POTCAR.orig.gz | Bin 58701 -> 0 bytes .../outputs/POTCAR.orig.spec | 1 + 27 files changed, 8 insertions(+), 1768 deletions(-) delete mode 100644 tests/test_data/vasp/Si_EOS_MP_GGA/mp-149-PBE-EOS_Deformation_Relax_0/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_EOS_MP_GGA/mp-149-PBE-EOS_Deformation_Relax_1/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_EOS_MP_GGA/mp-149-PBE-EOS_MP_GGA_relax_1/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_EOS_MP_GGA/mp-149-PBE-EOS_MP_GGA_relax_2/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_EOS_MP_GGA/mp-149-PBE-EOS_Static_0/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_EOS_MP_GGA/mp-149-PBE-EOS_Static_1/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_EOS_MP_GGA/mp-149-PBE-EOS_equilibrium_static/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/vaspout.h5.gz delete mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_final_static/outputs/POTCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_final_static/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.gz create mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR create mode 100644 tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.spec delete mode 100644 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z$dI6LchVt~=ySRcy*YGag&XRw42lxl;7C1PpmWLuFN;s{#g=@gu!dRQHULXYQFwIM z$>c;eplmkpJZ5-5OyFn;mmWR-(z#v_FJY;1-n8XLZyBLAc#ExjiwstoB%gZda-kGO zA7XfWO|A-))h2r7ar{S7JX+R)&n0sWZ8KD3F)yjV_3*%qUPz$#>i}++*H^V3UKV>t zTs-gLsTF_eZ-07te+Ky{4)QO5`SqXw_Lu+qkH7ruU;p;k|Ni&C{mcIV#Mz*5S^NS3 Dw|vBO diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec b/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec new file mode 100644 index 0000000000..e267321d2c --- /dev/null +++ b/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec @@ -0,0 +1 @@ +Si diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR b/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR deleted file mode 100644 index 4296924abb..0000000000 --- a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR +++ /dev/null @@ -1,1768 +0,0 @@ - PAW_PBE Si 05Jan2001 - 4.00000000000000000 - parameters from PSCTR are: - VRHFIN =Si: s2p2 - LEXCH = PE - EATOM = 103.0669 eV, 7.5752 Ry - - TITEL = PAW_PBE Si 05Jan2001 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.500 partial core radius - POMASS = 28.085; ZVAL = 4.000 mass and valenz - RCORE = 1.900 outmost cutoff radius - RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) - ENMAX = 245.345; ENMIN = 184.009 eV - ICORE = 2 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 322.069 - DEXC = -.007 - RMAX = 2.944 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 1.993 radius for radial grids - QCUT = -4.246; QGAM = 8.493 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 0 .000 23 1.900 - 0 .000 23 1.900 - 1 .000 23 1.900 - 1 .000 23 1.900 - 2 .000 7 1.900 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40 - 4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16 - 1.91 1.69 1.50 1.24 1.10 .975 .812 .718 - .636 .529 .440 .388 .322 .266 .219 .180 - .148 .121 .986E-01 .804E-01 .614E-01 .504E-01 .392E-01 .328E-01 - .265E-01 .220E-01 .189E-01 .166E-01 .149E-01 .135E-01 .123E-01 .109E-01 - .977E-02 .840E-02 .707E-02 .605E-02 .488E-02 .387E-02 .290E-02 .229E-02 - .185E-02 .152E-02 .134E-02 .125E-02 .121E-02 .117E-02 .112E-02 .102E-02 - .915E-03 .776E-03 .640E-03 .524E-03 .425E-03 .369E-03 .331E-03 .310E-03 - .294E-03 .273E-03 .242E-03 .210E-03 .175E-03 .146E-03 .124E-03 .113E-03 - .105E-03 .973E-04 .879E-04 .755E-04 .633E-04 .539E-04 .478E-04 .438E-04 - .404E-04 .362E-04 .308E-04 .264E-04 .229E-04 .209E-04 .192E-04 .170E-04 - .145E-04 .126E-04 .112E-04 .103E-04 -END of PSCTR-controll parameters - local part - 98.2657514061040160 - .84157696E+01 .84210616E+01 .84276868E+01 .84387430E+01 .84542501E+01 - .84742336E+01 .84987229E+01 .85277486E+01 .85613410E+01 .85995276E+01 - .86423322E+01 .86897735E+01 .87418643E+01 .87986117E+01 .88600162E+01 - .89260725E+01 .89967686E+01 .90720854E+01 .91519966E+01 .92364669E+01 - .93254512E+01 .94188926E+01 .95167214E+01 .96188530E+01 .97251866E+01 - .98356042E+01 .99499691E+01 .10068126E+02 .10189900E+02 .10315095E+02 - .10443498E+02 .10574872E+02 .10708964E+02 .10845497E+02 .10984178E+02 - .11124691E+02 .11266702E+02 .11409858E+02 .11553785E+02 .11698096E+02 - .11842382E+02 .11986223E+02 .12129182E+02 .12270810E+02 .12410650E+02 - .12548232E+02 .12683081E+02 .12814718E+02 .12942658E+02 .13066416E+02 - .13185509E+02 .13299456E+02 .13407780E+02 .13510014E+02 .13605699E+02 - .13694388E+02 .13775652E+02 .13849074E+02 .13914259E+02 .13970835E+02 - .14018449E+02 .14056778E+02 .14085523E+02 .14104415E+02 .14113216E+02 - .14111719E+02 .14099752E+02 .14077176E+02 .14043889E+02 .13999825E+02 - .13944955E+02 .13879288E+02 .13802872E+02 .13715793E+02 .13618173E+02 - .13510175E+02 .13391996E+02 .13263872E+02 .13126073E+02 .12978903E+02 - .12822702E+02 .12657838E+02 .12484712E+02 .12303753E+02 .12115415E+02 - .11920177E+02 .11718543E+02 .11511033E+02 .11298186E+02 .11080557E+02 - .10858712E+02 .10633228E+02 .10404688E+02 .10173679E+02 .99407918E+01 - .97066146E+01 .94717325E+01 .92367246E+01 .90021609E+01 .87686001E+01 - .85365874E+01 .83066514E+01 .80793026E+01 .78550308E+01 .76343035E+01 - .74175636E+01 .72052280E+01 .69976861E+01 .67952984E+01 .65983952E+01 - .64072758E+01 .62222076E+01 .60434252E+01 .58711303E+01 .57054911E+01 - .55466426E+01 .53946862E+01 .52496902E+01 .51116906E+01 .49806911E+01 - .48566645E+01 .47395534E+01 .46292712E+01 .45257038E+01 .44287105E+01 - .43381258E+01 .42537607E+01 .41754049E+01 .41028282E+01 .40357822E+01 - .39740031E+01 .39172124E+01 .38651203E+01 .38174267E+01 .37738238E+01 - .37339979E+01 .36976315E+01 .36644056E+01 .36340010E+01 .36061008E+01 - .35803917E+01 .35565663E+01 .35343243E+01 .35133745E+01 .34934357E+01 - .34742388E+01 .34555274E+01 .34370596E+01 .34186083E+01 .33999627E+01 - .33809285E+01 .33613290E+01 .33410052E+01 .33198164E+01 .32976401E+01 - .32743723E+01 .32499276E+01 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.137476224337E-05 - .146562076397E-05 .156248395791E-05 .166574863599E-05 .177583782802E-05 .189320251473E-05 - .201832347399E-05 .215171324889E-05 .229391824580E-05 .244552097081E-05 .260714241377E-05 - .277944458969E-05 .296313324782E-05 .315896075937E-05 .336772919581E-05 .359029361017E-05 - .382756553466E-05 .408051670906E-05 .435018305473E-05 .463766891071E-05 .494415154892E-05 - .527088598687E-05 .561921011746E-05 .599055017661E-05 .638642657091E-05 .680846008894E-05 - .725837852142E-05 .773802371682E-05 .824935910117E-05 .879447769232E-05 .937561064095E-05 - .999513633285E-05 .106555900890E-04 .113596745027E-04 .121102704547E-04 .129104488515E-04 - .137634831326E-04 .146728625977E-04 .156423066068E-04 .166757797093E-04 .177775077628E-04 - .189519951060E-04 .202040428520E-04 .215387683771E-04 .229616260786E-04 .244784294863E-04 - .260953748122E-04 .278190660317E-04 .296565415935E-04 .316153028623E-04 .337033444036E-04 - .359291862279E-04 .383019081186E-04 .408311861731E-04 .435273316971E-04 .464013325996E-04 - .494648974426E-04 .527305023115E-04 .562114406801E-04 .599218764523E-04 .638769003772E-04 - .680925900398E-04 .725860736440E-04 .773755978153E-04 .824805996618E-04 .879217833433E-04 - .937212014151E-04 .999023412187E-04 .106490216612E-03 .113511465340E-03 .120994452360E-03 - .128969379448E-03 .137468401441E-03 .146525749442E-03 .156177861381E-03 .166463520291E-03 - .177424000698E-03 .189103223502E-03 .201547919779E-03 .214807803882E-03 .228935756279E-03 - .243988016516E-03 .260024386720E-03 .277108446041E-03 .295307776404E-03 .314694199941E-03 - .335344028437E-03 .357338325072E-03 .380763178723E-03 .405709990999E-03 .432275776138E-03 - .460563473773E-03 .490682274495E-03 .522747957989E-03 .556883243367E-03 .593218151151E-03 - .631890376108E-03 .673045669922E-03 .716838232348E-03 .763431109165E-03 .812996594826E-03 - .865716637226E-03 .921783241464E-03 .981398868826E-03 .104477682649E-02 .111214164262E-02 - .118372942048E-02 .125978816423E-02 .134057806758E-02 .142637175521E-02 .151745446512E-02 - .161412415806E-02 .171669153832E-02 .182547996737E-02 .194082524924E-02 .206307526326E-02 - .219258941639E-02 .232973788293E-02 .247490059520E-02 .262846594337E-02 .279082913687E-02 - .296239017320E-02 .314355135267E-02 .333471426917E-02 .353627619812E-02 .374862579194E-02 - .397213798232E-02 .420716797543E-02 .445404421192E-02 .471306014793E-02 .498446469549E-02 - .526845114184E-02 .556514434534E-02 .587458598281E-02 .619671759756E-02 .653136116924E-02 - .687819689722E-02 .723673785601E-02 .760630114682E-02 .798597513191E-02 .837458229890E-02 - .877063726069E-02 .917229935323E-02 .957731924895E-02 .998297895804E-02 .103860245445E-01 - .107825908400E-01 .111681173956E-01 .115372548753E-01 .118837610617E-01 .122003856210E-01 - .124787427655E-01 .127091709518E-01 .128805787801E-01 .129802763102E-01 .129937910905E-01 - .129046683256E-01 .126942547801E-01 .123414662634E-01 .118225388591E-01 .111107644916E-01 - .101762119689E-01 .898543534943E-02 .750117238625E-02 .568203694441E-02 .348221074715E-02 - .851141640091E-03 -.226674211916E-02 -.593228912367E-02 -.102118375499E-01 -.151773626963E-01 - -.209065329490E-01 -.274826407059E-01 -.349943660481E-01 -.435353202661E-01 -.532033034353E-01 - -.640991948492E-01 -.763253771158E-01 -.899835741667E-01 -.105171960694E+00 -.121981376528E+00 - -.140490455867E+00 -.160752140242E+00 -.182838197398E+00 - ae wavefunction - .329908017899E-08 .350070879538E-08 .371353032623E-08 .393823260492E-08 .417554304096E-08 - .442623111551E-08 .469111103129E-08 .497104452448E-08 .526694384922E-08 .557977494597E-08 - .591056080576E-08 .626038504303E-08 .663039569071E-08 .702180923184E-08 .743591488320E-08 - .787407914718E-08 .833775064943E-08 .882846528060E-08 .934785166202E-08 .989763695626E-08 - .104796530450E-07 .110958430977E-07 .117482685572E-07 .124391165681E-07 .131707078780E-07 - .139455052412E-07 .147661223583E-07 .156353333861E-07 .165560830548E-07 .175314974331E-07 - .185648953814E-07 .196598007399E-07 .208199552982E-07 .220493325979E-07 .233521526224E-07 - .247328974311E-07 .261963278005E-07 .277475009372E-07 .293917893326E-07 .311349008342E-07 - .329829000119E-07 .349422309040E-07 .370197412336E-07 .392227081895E-07 .415588658745E-07 - .440364345292E-07 .466641516475E-07 .494513051048E-07 .524077684326E-07 .555440383768E-07 - .588712748880E-07 .624013437039E-07 .661468616893E-07 .701212451142E-07 .743387610605E-07 - .788145821596E-07 .835648448764E-07 .886067115712E-07 .939584365812E-07 .996394365846E-07 - .105670365522E-06 .112073194371E-06 .118871296086E-06 .126089536039E-06 .133754368318E-06 - .141893938246E-06 .150538191549E-06 .159718990577E-06 .169470238034E-06 .179828008724E-06 - .190830689788E-06 .202519130018E-06 .214936798801E-06 .228129955327E-06 .242147828705E-06 - .257042809702E-06 .272870654832E-06 .289690703594E-06 .307566109690E-06 .326564087128E-06 - .346756172139E-06 .368218501929E-06 .391032111332E-06 .415283248495E-06 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.120848818358E-04 .128542445362E-04 - .136723898809E-04 .145423709291E-04 .154674270325E-04 .164509947032E-04 .174967190638E-04 - .186084659092E-04 .197903344043E-04 .210466704466E-04 .223820807216E-04 .238014474792E-04 - .253099440608E-04 .269130512058E-04 .286165741680E-04 .304266606703E-04 .323498197291E-04 - .343929413762E-04 .365633173085E-04 .388686624936E-04 .413171377592E-04 .439173733939E-04 - .466784937828E-04 .496101431055E-04 .527225121145E-04 .560263660175E-04 .595330734786E-04 - .632546367534E-04 .672037229692E-04 .713936965562E-04 .758386528320E-04 .805534527382E-04 - .855537587174E-04 .908560717189E-04 .964777693090E-04 .102437144857E-03 .108753447759E-03 - .115446924650E-03 .122538861549E-03 .130051626865E-03 .138008715186E-03 .146434791756E-03 - .155355737528E-03 .164798694679E-03 .174792112435E-03 .185365793069E-03 .196550937879E-03 - .208380192963E-03 .220887694586E-03 .234109113894E-03 .248081700728E-03 .262844326268E-03 - .278437524200E-03 .294903530092E-03 .312286318645E-03 .330631638438E-03 .349987043795E-03 - .370401923370E-03 .391927525004E-03 .414616976437E-03 .438525301396E-03 .463709430588E-03 - .490228207127E-03 .518142385893E-03 .547514626344E-03 .578409478292E-03 .610893360173E-03 - .645034529359E-03 .680903044093E-03 .718570716657E-03 .758111057440E-03 .799599209646E-03 - .843111874437E-03 .888727226421E-03 .936524819495E-03 .986585483195E-03 .103899120984E-02 - .109382503292E-02 .115117089748E-02 .121111352320E-02 .127373826159E-02 .133913094834E-02 - .140737775294E-02 .147856502718E-02 .155277915525E-02 .163010640797E-02 .171063280434E-02 - .179444398399E-02 .188162509437E-02 .197226069717E-02 .206643469870E-02 .216423030948E-02 - .226573003870E-02 .237101572979E-02 .248016864360E-02 .259326959640E-02 .271039916068E-02 - .283163793710E-02 .295706690745E-02 .308676787920E-02 .322082403378E-02 .335932059220E-02 - .350234561239E-02 .364999093291E-02 .380235327479E-02 .395953550720E-02 .412164806889E-02 - .428881051644E-02 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.171730730409E-01 .157740040676E-01 .140424119477E-01 .119362882257E-01 .941009223694E-02 - .641455956391E-02 .289643672970E-02 -.120182972349E-02 -.594230845433E-02 -.113915061558E-01 - -.176199584845E-01 -.247017208792E-01 -.327140327375E-01 -.417371826148E-01 -.518544026197E-01 - -.631516436073E-01 -.757171941354E-01 -.896411710603E-01 -.105014918512E+00 -.121930338317E+00 - -.140479159189E+00 -.160752140242E+00 -.182838197398E+00 - End of Dataset diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.spec b/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.spec new file mode 100644 index 0000000000..e267321d2c --- /dev/null +++ b/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.spec @@ -0,0 +1 @@ +Si diff --git a/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.gz b/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.gz deleted file mode 100644 index e69de29bb2..0000000000 diff --git 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zlAX|JvT3?L3xYLrI1_wWXG7)#XZfnz*@(tz42k!o$WEXt&e=$3jOky-7Sog^m=WiA zz7EWNzSnSvlLKK$<8OT9eWm-{H$xO5Ff@;c^b7xEMVuwHef78E#`jsY1_GEZlYO_qWNWzXJ@g^ zrlmJeV+J8P1k4(yF_c;pg(`6xQx${C^H0+l9^E8~|GR0-|Nj5q{_>Ci`^*3Q^ Date: Thu, 30 May 2024 18:25:52 -0700 Subject: [PATCH 18/59] restore missing test file, but only header of POTCAR --- .../vasp/Si_old_double_relax/inputs/POTCAR | 49 ++++++++++++++++++ .../Si_old_double_relax/inputs/POTCAR.spec | 1 - .../Si_old_double_relax/outputs/POTCAR.gz | Bin 0 -> 979 bytes 3 files changed, 49 insertions(+), 1 deletion(-) create mode 100644 tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR delete mode 100644 tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.gz diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR b/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR new file mode 100644 index 0000000000..d5532b9b09 --- /dev/null +++ b/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR @@ -0,0 +1,49 @@ +PAW_PBE Si 05Jan2001 + 4.00000000000000000 + parameters from PSCTR are: + VRHFIN =Si: s2p2 + LEXCH = PE + EATOM = 103.0669 eV, 7.5752 Ry + + TITEL = PAW_PBE Si 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 28.085; ZVAL = 4.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) + ENMAX = 245.345; ENMIN = 184.009 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 322.069 + DEXC = -.007 + RMAX = 2.944 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.993 radius for radial grids + QCUT = -4.246; QGAM = 8.493 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.900 + 0 .000 23 1.900 + 1 .000 23 1.900 + 1 .000 23 1.900 + 2 .000 7 1.900 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40 + 4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16 + 1.91 1.69 1.50 1.24 1.10 .975 .812 .718 + .636 .529 .440 .388 .322 .266 .219 .180 + .148 .121 .986E-01 .804E-01 .614E-01 .504E-01 .392E-01 .328E-01 + .265E-01 .220E-01 .189E-01 .166E-01 .149E-01 .135E-01 .123E-01 .109E-01 + .977E-02 .840E-02 .707E-02 .605E-02 .488E-02 .387E-02 .290E-02 .229E-02 + .185E-02 .152E-02 .134E-02 .125E-02 .121E-02 .117E-02 .112E-02 .102E-02 + .915E-03 .776E-03 .640E-03 .524E-03 .425E-03 .369E-03 .331E-03 .310E-03 + .294E-03 .273E-03 .242E-03 .210E-03 .175E-03 .146E-03 .124E-03 .113E-03 + .105E-03 .973E-04 .879E-04 .755E-04 .633E-04 .539E-04 .478E-04 .438E-04 + .404E-04 .362E-04 .308E-04 .264E-04 .229E-04 .209E-04 .192E-04 .170E-04 + .145E-04 .126E-04 .112E-04 .103E-04 +END of PSCTR-controll parameters diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.spec b/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.gz b/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..98dae159843039cf99c9df7a4a2f943329e0b156 GIT binary patch literal 979 zcmV;^11$U>iwFqsCRt_x15i&?LqSpiotEEk+cpr#-~CtIV+YIx??{SLf@07THO-JX zuI;4VUIxLDU2V2xNb-v2uOCVA9IqWPV15ujy1VcFB5in{fBb#^a{Ah!%FBP4P$(o1U+QgBb<@78hnFaaH{}uX zAHpfj?(y30m1UXo za8|>k+sL-7pTmS7t{zu0eyRoOc(-OlVJZQb^*28G4EGec2>Z5_(nPkaQ$X9H)|uNg)#kMc84+60(X( z6BBZ3w44w%7sgXLM8yeFa$pt`YQIgJMY6_3N)&sIVz0I-lM3V$>Tn5k7=@T52U5b` zaqWR56K1SHD>)%*?g1%b!c(9OeNBqlHME=YU&eIZHbd9$cIUs7e*>;P5!t&4005x} B=)wR1 literal 0 HcmV?d00001 From b7321cbcd5ed441265ed288a40c366998b24f4f7 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 08:49:06 -0700 Subject: [PATCH 19/59] remove POTCAR.orig.spec files --- .../vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.orig.spec | 1 - .../vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.orig.spec | 1 - .../vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.orig.spec | 1 - .../pbesol_pre_relax/outputs/POTCAR.orig.spec | 1 - .../r2scan_final_static/outputs/POTCAR.orig.spec | 1 - .../Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec | 1 - .../test_data/vasp/Si_old_double_relax/outputs/POTCAR.orig.spec | 1 - 7 files changed, 7 deletions(-) delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_final_static/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec delete mode 100644 tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.orig.spec diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.orig.spec b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.orig.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.orig.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.orig.spec b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.orig.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.orig.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.orig.spec b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.orig.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.orig.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.orig.spec b/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.orig.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.orig.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_final_static/outputs/POTCAR.orig.spec b/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_final_static/outputs/POTCAR.orig.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_final_static/outputs/POTCAR.orig.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec b/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/outputs/POTCAR.orig.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.orig.spec b/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.orig.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.orig.spec +++ /dev/null @@ -1 +0,0 @@ -Si From a3ff18b0858921959da0a41e01d57cbedeb82ca1 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 10:03:12 -0700 Subject: [PATCH 20/59] gzip test input files --- .../lobster/Fe_lobster/lobster_0/inputs/INCAR | 19 -- .../Fe_lobster/lobster_0/inputs/INCAR.gz | Bin 0 -> 197 bytes .../Fe_lobster/lobster_0/outputs/POTCAR.spec | 1 - .../lobster_0/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../lobster/Si_lobster/lobster_0/inputs/INCAR | 27 --- .../Si_lobster/lobster_0/inputs/INCAR.gz | Bin 0 -> 236 bytes .../Si_lobster/lobster_0/outputs/POTCAR.spec | 1 - .../lobster_0/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Fe_lobster_mp/GGA_relax_1/inputs/INCAR | 18 -- .../Fe_lobster_mp/GGA_relax_1/inputs/INCAR.gz | Bin 0 -> 192 bytes .../Fe_lobster_mp/GGA_relax_1/inputs/KPOINTS | 4 - .../GGA_relax_1/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../Fe_lobster_mp/GGA_relax_1/inputs/POSCAR | 10 - .../GGA_relax_1/inputs/POSCAR.gz | Bin 0 -> 166 bytes .../GGA_relax_1/inputs/POTCAR.spec | 1 - .../GGA_relax_1/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../GGA_relax_1/outputs/POTCAR.spec | 1 - .../GGA_relax_1/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../Fe_lobster_mp/GGA_relax_2/inputs/INCAR | 18 -- .../Fe_lobster_mp/GGA_relax_2/inputs/INCAR.gz | Bin 0 -> 194 bytes .../Fe_lobster_mp/GGA_relax_2/inputs/KPOINTS | 4 - .../GGA_relax_2/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../Fe_lobster_mp/GGA_relax_2/inputs/POSCAR | 10 - .../GGA_relax_2/inputs/POSCAR.gz | Bin 0 -> 213 bytes .../GGA_relax_2/inputs/POTCAR.spec | 1 - .../GGA_relax_2/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../GGA_relax_2/outputs/POTCAR.spec | 1 - .../GGA_relax_2/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../Fe_lobster_mp/GGA_static/inputs/INCAR | 19 -- .../Fe_lobster_mp/GGA_static/inputs/INCAR.gz | Bin 0 -> 197 bytes .../Fe_lobster_mp/GGA_static/inputs/KPOINTS | 4 - .../GGA_static/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../Fe_lobster_mp/GGA_static/inputs/POSCAR | 10 - .../Fe_lobster_mp/GGA_static/inputs/POSCAR.gz | Bin 0 -> 213 bytes .../GGA_static/inputs/POTCAR.spec | 1 - .../GGA_static/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../GGA_static/outputs/POTCAR.spec | 1 - .../GGA_static/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../GaN_Mg_defect/bulk_relax/inputs/INCAR | 28 --- .../GaN_Mg_defect/bulk_relax/inputs/INCAR.gz | Bin 0 -> 239 bytes .../GaN_Mg_defect/bulk_relax/inputs/KPOINTS | 4 - .../bulk_relax/inputs/KPOINTS.gz | Bin 0 -> 64 bytes .../GaN_Mg_defect/bulk_relax/inputs/POSCAR | 40 ---- .../GaN_Mg_defect/bulk_relax/inputs/POSCAR.gz | Bin 0 -> 318 bytes .../bulk_relax/inputs/POTCAR.spec | 2 - .../bulk_relax/inputs/POTCAR.spec.gz | Bin 0 -> 39 bytes .../bulk_relax/outputs/POTCAR.spec | 2 - .../bulk_relax/outputs/POTCAR.spec.gz | Bin 0 -> 39 bytes .../relax_Mg_Ga-0_q=-1/inputs/INCAR | 28 --- .../relax_Mg_Ga-0_q=-1/inputs/INCAR.gz | Bin 0 -> 239 bytes .../relax_Mg_Ga-0_q=-1/inputs/KPOINTS | 4 - .../relax_Mg_Ga-0_q=-1/inputs/KPOINTS.gz | Bin 0 -> 64 bytes .../relax_Mg_Ga-0_q=-1/inputs/POSCAR | 40 ---- .../relax_Mg_Ga-0_q=-1/inputs/POSCAR.gz | Bin 0 -> 340 bytes .../relax_Mg_Ga-0_q=-1/inputs/POTCAR.spec | 3 - .../relax_Mg_Ga-0_q=-1/inputs/POTCAR.spec.gz | Bin 0 -> 42 bytes .../relax_Mg_Ga-0_q=-1/outputs/POTCAR.spec | 3 - .../relax_Mg_Ga-0_q=-1/outputs/POTCAR.spec.gz | Bin 0 -> 42 bytes .../relax_Mg_Ga-0_q=-2/inputs/INCAR | 28 --- .../relax_Mg_Ga-0_q=-2/inputs/INCAR.gz | Bin 0 -> 239 bytes .../relax_Mg_Ga-0_q=-2/inputs/KPOINTS | 4 - .../relax_Mg_Ga-0_q=-2/inputs/KPOINTS.gz | Bin 0 -> 64 bytes .../relax_Mg_Ga-0_q=-2/inputs/POSCAR | 40 ---- .../relax_Mg_Ga-0_q=-2/inputs/POSCAR.gz | Bin 0 -> 340 bytes .../relax_Mg_Ga-0_q=-2/inputs/POTCAR.spec | 3 - .../relax_Mg_Ga-0_q=-2/inputs/POTCAR.spec.gz | Bin 0 -> 42 bytes .../relax_Mg_Ga-0_q=-2/outputs/POTCAR.spec | 3 - .../relax_Mg_Ga-0_q=-2/outputs/POTCAR.spec.gz | Bin 0 -> 42 bytes .../relax_Mg_Ga-0_q=0/inputs/INCAR | 28 --- .../relax_Mg_Ga-0_q=0/inputs/INCAR.gz | Bin 0 -> 239 bytes .../relax_Mg_Ga-0_q=0/inputs/KPOINTS | 4 - .../relax_Mg_Ga-0_q=0/inputs/KPOINTS.gz | Bin 0 -> 64 bytes .../relax_Mg_Ga-0_q=0/inputs/POSCAR | 40 ---- .../relax_Mg_Ga-0_q=0/inputs/POSCAR.gz | Bin 0 -> 340 bytes .../relax_Mg_Ga-0_q=0/inputs/POTCAR.spec | 3 - .../relax_Mg_Ga-0_q=0/inputs/POTCAR.spec.gz | Bin 0 -> 42 bytes .../relax_Mg_Ga-0_q=0/outputs/POTCAR.spec | 3 - .../relax_Mg_Ga-0_q=0/outputs/POTCAR.spec.gz | Bin 0 -> 42 bytes .../relax_Mg_Ga-0_q=1/inputs/INCAR | 28 --- .../relax_Mg_Ga-0_q=1/inputs/INCAR.gz | Bin 0 -> 239 bytes .../relax_Mg_Ga-0_q=1/inputs/KPOINTS | 4 - .../relax_Mg_Ga-0_q=1/inputs/KPOINTS.gz | Bin 0 -> 64 bytes .../relax_Mg_Ga-0_q=1/inputs/POSCAR | 40 ---- .../relax_Mg_Ga-0_q=1/inputs/POSCAR.gz | Bin 0 -> 340 bytes .../relax_Mg_Ga-0_q=1/inputs/POTCAR.spec | 3 - .../relax_Mg_Ga-0_q=1/inputs/POTCAR.spec.gz | Bin 0 -> 42 bytes .../relax_Mg_Ga-0_q=1/outputs/POTCAR.spec | 3 - .../relax_Mg_Ga-0_q=1/outputs/POTCAR.spec.gz | Bin 0 -> 42 bytes .../vasp/H_Graphite/relax/inputs/INCAR | 28 --- .../vasp/H_Graphite/relax/inputs/INCAR.gz | Bin 0 -> 244 bytes .../vasp/H_Graphite/relax/inputs/KPOINTS | 4 - .../vasp/H_Graphite/relax/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../vasp/H_Graphite/relax/inputs/POSCAR | 12 -- .../vasp/H_Graphite/relax/inputs/POSCAR.gz | Bin 0 -> 129 bytes .../vasp/H_Graphite/relax/inputs/POTCAR.spec | 1 - .../H_Graphite/relax/inputs/POTCAR.spec.gz | Bin 0 -> 34 bytes .../vasp/H_Graphite/relax/outputs/POTCAR.spec | 1 - .../H_Graphite/relax/outputs/POTCAR.spec.gz | Bin 0 -> 34 bytes .../vasp/H_Graphite/relax_0_(0)/inputs/INCAR | 28 --- .../H_Graphite/relax_0_(0)/inputs/INCAR.gz | Bin 0 -> 244 bytes .../H_Graphite/relax_0_(0)/inputs/KPOINTS | 4 - .../H_Graphite/relax_0_(0)/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../vasp/H_Graphite/relax_0_(0)/inputs/POSCAR | 13 -- .../H_Graphite/relax_0_(0)/inputs/POSCAR.gz | Bin 0 -> 145 bytes .../H_Graphite/relax_0_(0)/inputs/POTCAR.spec | 2 - .../relax_0_(0)/inputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../relax_0_(0)/outputs/POTCAR.spec | 2 - .../relax_0_(0)/outputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../vasp/H_Graphite/relax_1_(0)/inputs/INCAR | 28 --- .../H_Graphite/relax_1_(0)/inputs/INCAR.gz | Bin 0 -> 243 bytes .../H_Graphite/relax_1_(0)/inputs/KPOINTS | 4 - .../H_Graphite/relax_1_(0)/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../vasp/H_Graphite/relax_1_(0)/inputs/POSCAR | 14 -- .../H_Graphite/relax_1_(0)/inputs/POSCAR.gz | Bin 0 -> 193 bytes .../H_Graphite/relax_1_(0)/inputs/POTCAR.spec | 2 - .../relax_1_(0)/inputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../relax_1_(0)/outputs/POTCAR.spec | 2 - .../relax_1_(0)/outputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../vasp/H_Graphite/relax_1_(1)/inputs/INCAR | 28 --- .../H_Graphite/relax_1_(1)/inputs/INCAR.gz | Bin 0 -> 243 bytes .../H_Graphite/relax_1_(1)/inputs/KPOINTS | 4 - .../H_Graphite/relax_1_(1)/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../vasp/H_Graphite/relax_1_(1)/inputs/POSCAR | 14 -- .../H_Graphite/relax_1_(1)/inputs/POSCAR.gz | Bin 0 -> 193 bytes .../H_Graphite/relax_1_(1)/inputs/POTCAR.spec | 2 - .../relax_1_(1)/inputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../relax_1_(1)/outputs/POTCAR.spec | 2 - .../relax_1_(1)/outputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../vasp/H_Graphite/relax_1_(2)/inputs/INCAR | 28 --- .../H_Graphite/relax_1_(2)/inputs/INCAR.gz | Bin 0 -> 243 bytes .../H_Graphite/relax_1_(2)/inputs/KPOINTS | 4 - .../H_Graphite/relax_1_(2)/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../vasp/H_Graphite/relax_1_(2)/inputs/POSCAR | 14 -- .../H_Graphite/relax_1_(2)/inputs/POSCAR.gz | Bin 0 -> 193 bytes .../H_Graphite/relax_1_(2)/inputs/POTCAR.spec | 2 - .../relax_1_(2)/inputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../relax_1_(2)/outputs/POTCAR.spec | 2 - .../relax_1_(2)/outputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../vasp/H_Graphite/static_0/inputs/INCAR | 27 --- .../vasp/H_Graphite/static_0/inputs/INCAR.gz | Bin 0 -> 235 bytes .../vasp/H_Graphite/static_0/inputs/KPOINTS | 4 - .../H_Graphite/static_0/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../vasp/H_Graphite/static_0/inputs/POSCAR | 12 -- .../vasp/H_Graphite/static_0/inputs/POSCAR.gz | Bin 0 -> 136 bytes .../H_Graphite/static_0/inputs/POTCAR.spec | 1 - .../H_Graphite/static_0/inputs/POTCAR.spec.gz | Bin 0 -> 34 bytes .../H_Graphite/static_0/outputs/POTCAR.spec | 1 - .../static_0/outputs/POTCAR.spec.gz | Bin 0 -> 34 bytes .../vasp/H_Graphite/static_1/inputs/INCAR | 27 --- .../vasp/H_Graphite/static_1/inputs/INCAR.gz | Bin 0 -> 244 bytes .../vasp/H_Graphite/static_1/inputs/KPOINTS | 4 - .../H_Graphite/static_1/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../vasp/H_Graphite/static_1/inputs/POSCAR | 13 -- .../vasp/H_Graphite/static_1/inputs/POSCAR.gz | Bin 0 -> 227 bytes .../H_Graphite/static_1/inputs/POTCAR.spec | 2 - .../H_Graphite/static_1/inputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../H_Graphite/static_1/outputs/POTCAR.spec | 2 - .../static_1/outputs/POTCAR.spec.gz | Bin 0 -> 36 bytes .../Mg3Sb2_phonons/dielectric/inputs/INCAR | 28 --- .../Mg3Sb2_phonons/dielectric/inputs/INCAR.gz | Bin 0 -> 240 bytes .../Mg3Sb2_phonons/dielectric/inputs/POSCAR | 13 -- .../dielectric/inputs/POSCAR.gz | Bin 0 -> 175 bytes .../dielectric/inputs/POTCAR.spec | 2 - .../dielectric/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../dielectric/outputs/POTCAR.spec | 2 - .../dielectric/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_10_10/inputs/INCAR | 25 --- .../phonon_static_10_10/inputs/INCAR.gz | Bin 0 -> 224 bytes .../phonon_static_10_10/inputs/KPOINTS | 4 - .../phonon_static_10_10/inputs/KPOINTS.gz | Bin 0 -> 93 bytes .../phonon_static_10_10/inputs/POSCAR | 18 -- .../phonon_static_10_10/inputs/POSCAR.gz | Bin 0 -> 208 bytes .../phonon_static_10_10/inputs/POTCAR.spec | 2 - .../phonon_static_10_10/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_10_10/outputs/POTCAR.spec | 2 - .../outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_1_10/inputs/INCAR | 25 --- .../phonon_static_1_10/inputs/INCAR.gz | Bin 0 -> 224 bytes .../phonon_static_1_10/inputs/KPOINTS | 4 - .../phonon_static_1_10/inputs/KPOINTS.gz | Bin 0 -> 93 bytes .../phonon_static_1_10/inputs/POSCAR | 18 -- .../phonon_static_1_10/inputs/POSCAR.gz | Bin 0 -> 214 bytes .../phonon_static_1_10/inputs/POTCAR.spec | 2 - .../phonon_static_1_10/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_1_10/outputs/POTCAR.spec | 2 - .../phonon_static_1_10/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_2_10/inputs/INCAR | 25 --- .../phonon_static_2_10/inputs/INCAR.gz | Bin 0 -> 224 bytes .../phonon_static_2_10/inputs/KPOINTS | 4 - .../phonon_static_2_10/inputs/KPOINTS.gz | Bin 0 -> 93 bytes .../phonon_static_2_10/inputs/POSCAR | 18 -- .../phonon_static_2_10/inputs/POSCAR.gz | Bin 0 -> 211 bytes .../phonon_static_2_10/inputs/POTCAR.spec | 2 - .../phonon_static_2_10/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_2_10/outputs/POTCAR.spec | 2 - .../phonon_static_2_10/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_3_10/inputs/INCAR | 25 --- .../phonon_static_3_10/inputs/INCAR.gz | Bin 0 -> 224 bytes .../phonon_static_3_10/inputs/KPOINTS | 4 - .../phonon_static_3_10/inputs/KPOINTS.gz | Bin 0 -> 93 bytes .../phonon_static_3_10/inputs/POSCAR | 18 -- .../phonon_static_3_10/inputs/POSCAR.gz | Bin 0 -> 218 bytes .../phonon_static_3_10/inputs/POTCAR.spec | 2 - .../phonon_static_3_10/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_3_10/outputs/POTCAR.spec | 2 - .../phonon_static_3_10/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_4_10/inputs/INCAR | 25 --- .../phonon_static_4_10/inputs/INCAR.gz | Bin 0 -> 224 bytes .../phonon_static_4_10/inputs/KPOINTS | 4 - .../phonon_static_4_10/inputs/KPOINTS.gz | Bin 0 -> 93 bytes .../phonon_static_4_10/inputs/POSCAR | 18 -- .../phonon_static_4_10/inputs/POSCAR.gz | Bin 0 -> 220 bytes .../phonon_static_4_10/inputs/POTCAR.spec | 2 - .../phonon_static_4_10/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_4_10/outputs/POTCAR.spec | 2 - .../phonon_static_4_10/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_5_10/inputs/INCAR | 25 --- .../phonon_static_5_10/inputs/INCAR.gz | Bin 0 -> 224 bytes .../phonon_static_5_10/inputs/KPOINTS | 4 - .../phonon_static_5_10/inputs/KPOINTS.gz | Bin 0 -> 93 bytes .../phonon_static_5_10/inputs/POSCAR | 18 -- .../phonon_static_5_10/inputs/POSCAR.gz | Bin 0 -> 211 bytes .../phonon_static_5_10/inputs/POTCAR.spec | 2 - .../phonon_static_5_10/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_5_10/outputs/POTCAR.spec | 2 - .../phonon_static_5_10/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_6_10/inputs/INCAR | 25 --- .../phonon_static_6_10/inputs/INCAR.gz | Bin 0 -> 224 bytes .../phonon_static_6_10/inputs/KPOINTS | 4 - .../phonon_static_6_10/inputs/KPOINTS.gz | Bin 0 -> 93 bytes .../phonon_static_6_10/inputs/POSCAR | 18 -- .../phonon_static_6_10/inputs/POSCAR.gz | Bin 0 -> 210 bytes .../phonon_static_6_10/inputs/POTCAR.spec | 2 - .../phonon_static_6_10/inputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_6_10/outputs/POTCAR.spec | 2 - .../phonon_static_6_10/outputs/POTCAR.spec.gz | Bin 0 -> 38 bytes .../phonon_static_7_10/inputs/INCAR | 25 --- 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43 bytes .../relax_1_3_(fm)/outputs/POTCAR.spec | 3 - .../relax_1_3_(fm)/outputs/POTCAR.spec.gz | Bin 0 -> 43 bytes .../relax_2_3_(afm)/inputs/INCAR | 31 --- .../relax_2_3_(afm)/inputs/INCAR.gz | Bin 0 -> 267 bytes .../relax_2_3_(afm)/inputs/KPOINTS | 4 - .../relax_2_3_(afm)/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../relax_2_3_(afm)/inputs/POSCAR | 22 --- .../relax_2_3_(afm)/inputs/POSCAR.gz | Bin 0 -> 366 bytes .../relax_2_3_(afm)/inputs/POTCAR.spec | 3 - .../relax_2_3_(afm)/inputs/POTCAR.spec.gz | Bin 0 -> 43 bytes .../relax_2_3_(afm)/outputs/POTCAR.spec | 3 - .../relax_2_3_(afm)/outputs/POTCAR.spec.gz | Bin 0 -> 43 bytes .../relax_3_3_(afm)/inputs/INCAR | 31 --- .../relax_3_3_(afm)/inputs/INCAR.gz | Bin 0 -> 267 bytes .../relax_3_3_(afm)/inputs/KPOINTS | 4 - .../relax_3_3_(afm)/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../relax_3_3_(afm)/inputs/POSCAR | 22 --- .../relax_3_3_(afm)/inputs/POSCAR.gz | Bin 0 -> 366 bytes .../relax_3_3_(afm)/inputs/POTCAR.spec | 3 - 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| Bin 0 -> 236 bytes .../inputs/POSCAR | 10 - .../inputs/POSCAR.gz | Bin 0 -> 151 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../inputs/INCAR | 27 --- .../inputs/INCAR.gz | Bin 0 -> 236 bytes .../inputs/POSCAR | 10 - .../inputs/POSCAR.gz | Bin 0 -> 149 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../inputs/INCAR | 27 --- .../inputs/INCAR.gz | Bin 0 -> 237 bytes .../inputs/POSCAR | 10 - .../inputs/POSCAR.gz | Bin 0 -> 130 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../inputs/INCAR | 27 --- .../inputs/INCAR.gz | Bin 0 -> 236 bytes .../inputs/POSCAR | 10 - .../inputs/POSCAR.gz | Bin 0 -> 151 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../mp-149-PBE-EOS_Static_0/inputs/INCAR | 24 --- .../mp-149-PBE-EOS_Static_0/inputs/INCAR.gz | Bin 0 -> 222 bytes .../mp-149-PBE-EOS_Static_0/inputs/POSCAR | 10 - .../mp-149-PBE-EOS_Static_0/inputs/POSCAR.gz | Bin 0 -> 151 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../mp-149-PBE-EOS_Static_1/inputs/INCAR | 24 --- .../mp-149-PBE-EOS_Static_1/inputs/INCAR.gz | Bin 0 -> 222 bytes .../mp-149-PBE-EOS_Static_1/inputs/POSCAR | 10 - .../mp-149-PBE-EOS_Static_1/inputs/POSCAR.gz | Bin 0 -> 149 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../inputs/INCAR | 24 --- .../inputs/INCAR.gz | Bin 0 -> 222 bytes .../inputs/POSCAR | 10 - .../inputs/POSCAR.gz | Bin 0 -> 151 bytes 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-> 35 bytes .../static_q1_2/outputs/POTCAR.spec | 1 - .../static_q1_2/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_config_coord/static_q1_3/inputs/INCAR | 23 --- .../static_q1_3/inputs/INCAR.gz | Bin 0 -> 216 bytes .../static_q1_3/inputs/KPOINTS | 4 - .../static_q1_3/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../Si_config_coord/static_q1_3/inputs/POSCAR | 15 -- .../static_q1_3/inputs/POSCAR.gz | Bin 0 -> 142 bytes .../static_q1_3/inputs/POTCAR.spec | 1 - .../static_q1_3/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../static_q1_3/outputs/POTCAR.spec | 1 - .../static_q1_3/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_config_coord/static_q1_4/inputs/INCAR | 23 --- .../static_q1_4/inputs/INCAR.gz | Bin 0 -> 216 bytes .../static_q1_4/inputs/KPOINTS | 4 - .../static_q1_4/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../Si_config_coord/static_q1_4/inputs/POSCAR | 15 -- .../static_q1_4/inputs/POSCAR.gz | Bin 0 -> 143 bytes .../static_q1_4/inputs/POTCAR.spec | 1 - 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-> 142 bytes .../static_q2_3/inputs/POTCAR.spec | 1 - .../static_q2_3/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../static_q2_3/outputs/POTCAR.spec | 1 - .../static_q2_3/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_config_coord/static_q2_4/inputs/INCAR | 23 --- .../static_q2_4/inputs/INCAR.gz | Bin 0 -> 207 bytes .../static_q2_4/inputs/KPOINTS | 4 - .../static_q2_4/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../Si_config_coord/static_q2_4/inputs/POSCAR | 15 -- .../static_q2_4/inputs/POSCAR.gz | Bin 0 -> 143 bytes .../static_q2_4/inputs/POTCAR.spec | 1 - .../static_q2_4/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../static_q2_4/outputs/POTCAR.spec | 1 - .../static_q2_4/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../test_data/vasp/Si_dielectric/inputs/INCAR | 26 --- .../vasp/Si_dielectric/inputs/INCAR.gz | Bin 0 -> 235 bytes .../vasp/Si_dielectric/inputs/POSCAR | 10 - .../vasp/Si_dielectric/inputs/POSCAR.gz | Bin 0 -> 110 bytes .../vasp/Si_dielectric/inputs/POTCAR.spec | 1 - 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.../tight_relax_2/inputs/INCAR | 24 --- .../tight_relax_2/inputs/INCAR.gz | Bin 0 -> 216 bytes .../tight_relax_2/inputs/KPOINTS | 4 - .../tight_relax_2/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../tight_relax_2/inputs/POSCAR | 16 -- .../tight_relax_2/inputs/POSCAR.gz | Bin 0 -> 150 bytes .../tight_relax_2/inputs/POTCAR.spec | 1 - .../tight_relax_2/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../tight_relax_2/outputs/POTCAR.spec | 1 - .../tight_relax_2/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../non-scf_uniform_T=0.0/inputs/INCAR | 24 --- .../non-scf_uniform_T=0.0/inputs/INCAR.gz | Bin 0 -> 220 bytes .../non-scf_uniform_T=0.0/inputs/KPOINTS | 4 - .../non-scf_uniform_T=0.0/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../non-scf_uniform_T=0.0/inputs/POSCAR | 10 - .../non-scf_uniform_T=0.0/inputs/POSCAR.gz | Bin 0 -> 127 bytes .../non-scf_uniform_T=0.0/inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../non-scf_uniform_T=0.0/outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../non-scf_uniform_T=100.0/inputs/INCAR | 24 --- .../non-scf_uniform_T=100.0/inputs/INCAR.gz | Bin 0 -> 220 bytes .../non-scf_uniform_T=100.0/inputs/KPOINTS | 4 - .../non-scf_uniform_T=100.0/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../non-scf_uniform_T=100.0/inputs/POSCAR | 10 - .../non-scf_uniform_T=100.0/inputs/POSCAR.gz | Bin 0 -> 127 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../inputs/INCAR | 24 --- .../inputs/INCAR.gz | Bin 0 -> 220 bytes .../inputs/KPOINTS | 4 - .../inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../inputs/POSCAR | 10 - .../inputs/POSCAR.gz | Bin 0 -> 118 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../vasp/Si_elph_renorm/static/inputs/INCAR | 21 -- .../Si_elph_renorm/static/inputs/INCAR.gz | Bin 0 -> 199 bytes .../vasp/Si_elph_renorm/static/inputs/KPOINTS | 4 - .../Si_elph_renorm/static/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../vasp/Si_elph_renorm/static/inputs/POSCAR | 10 - .../Si_elph_renorm/static/inputs/POSCAR.gz | Bin 0 -> 110 bytes .../Si_elph_renorm/static/inputs/POTCAR.spec | 1 - .../static/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_elph_renorm/static/outputs/POTCAR.spec | 1 - .../static/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_elph_renorm/static_T=0.0/inputs/INCAR | 20 -- .../static_T=0.0/inputs/INCAR.gz | Bin 0 -> 191 bytes .../static_T=0.0/inputs/KPOINTS | 4 - .../static_T=0.0/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../Si_elph_renorm/static_T=0.0/inputs/POSCAR | 10 - .../static_T=0.0/inputs/POSCAR.gz | Bin 0 -> 126 bytes .../static_T=0.0/inputs/POTCAR.spec | 1 - .../static_T=0.0/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../static_T=0.0/outputs/POTCAR.spec | 1 - .../static_T=0.0/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../static_T=100.0/inputs/INCAR | 20 -- .../static_T=100.0/inputs/INCAR.gz | Bin 0 -> 191 bytes .../static_T=100.0/inputs/KPOINTS | 4 - .../static_T=100.0/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../static_T=100.0/inputs/POSCAR | 10 - .../static_T=100.0/inputs/POSCAR.gz | Bin 0 -> 126 bytes .../static_T=100.0/inputs/POTCAR.spec | 1 - .../static_T=100.0/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../static_T=100.0/outputs/POTCAR.spec | 1 - .../static_T=100.0/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../static_bulk_supercell/inputs/INCAR | 20 -- .../static_bulk_supercell/inputs/INCAR.gz | Bin 0 -> 191 bytes .../static_bulk_supercell/inputs/KPOINTS | 4 - .../static_bulk_supercell/inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../static_bulk_supercell/inputs/POSCAR | 10 - .../static_bulk_supercell/inputs/POSCAR.gz | Bin 0 -> 118 bytes .../static_bulk_supercell/inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../static_bulk_supercell/outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../inputs/INCAR | 28 --- .../inputs/INCAR.gz | Bin 0 -> 265 bytes .../inputs/KPOINTS | 4 - .../inputs/KPOINTS.gz | Bin 0 -> 91 bytes .../inputs/POSCAR | 10 - .../inputs/POSCAR.gz | Bin 0 -> 110 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../hse_band_structure_line/inputs/INCAR | 26 --- .../hse_band_structure_line/inputs/INCAR.gz | Bin 0 -> 231 bytes .../hse_band_structure_line/inputs/KPOINTS | 187 ------------------ .../hse_band_structure_line/inputs/KPOINTS.gz | Bin 0 -> 1557 bytes .../hse_band_structure_line/inputs/POSCAR | 10 - .../hse_band_structure_line/inputs/POSCAR.gz | Bin 0 -> 110 bytes .../inputs/POTCAR.spec | 1 - .../inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../outputs/POTCAR.spec | 1 - .../outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../hse_band_structure_uniform/inputs/INCAR | 27 --- .../inputs/INCAR.gz | Bin 0 -> 241 bytes 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0 -> 35 bytes .../phonon_static_1_1/inputs/INCAR | 24 --- .../phonon_static_1_1/inputs/INCAR.gz | Bin 0 -> 219 bytes .../phonon_static_1_1/inputs/KPOINTS | 4 - .../phonon_static_1_1/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../phonon_static_1_1/inputs/POSCAR | 16 -- .../phonon_static_1_1/inputs/POSCAR.gz | Bin 0 -> 172 bytes .../phonon_static_1_1/inputs/POTCAR.spec | 1 - .../phonon_static_1_1/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../phonon_static_1_1/outputs/POTCAR.spec | 1 - .../phonon_static_1_1/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../phonon_static_1_1/inputs/INCAR | 24 --- .../phonon_static_1_1/inputs/INCAR.gz | Bin 0 -> 219 bytes .../phonon_static_1_1/inputs/KPOINTS | 4 - .../phonon_static_1_1/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../phonon_static_1_1/inputs/POSCAR | 16 -- .../phonon_static_1_1/inputs/POSCAR.gz | Bin 0 -> 161 bytes .../phonon_static_1_1/inputs/POTCAR.spec | 1 - .../phonon_static_1_1/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes 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.../phonon_static_1_1/inputs/POTCAR.spec | 1 - .../phonon_static_1_1/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../phonon_static_1_1/outputs/POTCAR.spec | 1 - .../phonon_static_1_1/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../vasp/Si_phonons_3/static/inputs/INCAR | 22 --- .../vasp/Si_phonons_3/static/inputs/INCAR.gz | Bin 0 -> 202 bytes .../vasp/Si_phonons_3/static/inputs/KPOINTS | 4 - .../Si_phonons_3/static/inputs/KPOINTS.gz | Bin 0 -> 72 bytes .../vasp/Si_phonons_3/static/inputs/POSCAR | 10 - .../vasp/Si_phonons_3/static/inputs/POSCAR.gz | Bin 0 -> 110 bytes .../Si_phonons_3/static/inputs/POTCAR.spec | 1 - .../Si_phonons_3/static/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_phonons_3/static/outputs/POTCAR.spec | 1 - .../static/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../vasp/Si_phonons_4/dielectric/inputs/INCAR | 26 --- .../Si_phonons_4/dielectric/inputs/INCAR.gz | Bin 0 -> 223 bytes .../Si_phonons_4/dielectric/inputs/KPOINTS | 4 - .../Si_phonons_4/dielectric/inputs/KPOINTS.gz | Bin 0 -> 72 bytes .../Si_phonons_4/dielectric/inputs/POSCAR | 10 - .../Si_phonons_4/dielectric/inputs/POSCAR.gz | Bin 0 -> 105 bytes .../dielectric/inputs/POTCAR.spec | 1 - .../dielectric/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../dielectric/outputs/POTCAR.spec | 1 - .../dielectric/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../phonon_static_1_1/inputs/INCAR | 24 --- .../phonon_static_1_1/inputs/INCAR.gz | Bin 0 -> 219 bytes .../phonon_static_1_1/inputs/KPOINTS | 4 - .../phonon_static_1_1/inputs/KPOINTS.gz | Bin 0 -> 92 bytes .../phonon_static_1_1/inputs/POSCAR | 16 -- .../phonon_static_1_1/inputs/POSCAR.gz | Bin 0 -> 163 bytes .../phonon_static_1_1/inputs/POTCAR.spec | 1 - .../phonon_static_1_1/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../phonon_static_1_1/outputs/POTCAR.spec | 1 - .../phonon_static_1_1/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../vasp/Si_phonons_4/static/inputs/INCAR | 22 --- .../vasp/Si_phonons_4/static/inputs/INCAR.gz | Bin 0 -> 201 bytes .../vasp/Si_phonons_4/static/inputs/KPOINTS | 4 - .../Si_phonons_4/static/inputs/KPOINTS.gz | Bin 0 -> 72 bytes .../vasp/Si_phonons_4/static/inputs/POSCAR | 10 - .../vasp/Si_phonons_4/static/inputs/POSCAR.gz | Bin 0 -> 105 bytes .../Si_phonons_4/static/inputs/POTCAR.spec | 1 - .../Si_phonons_4/static/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_phonons_4/static/outputs/POTCAR.spec | 1 - .../static/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_phonons_4/tight_relax_1/inputs/INCAR | 24 --- .../tight_relax_1/inputs/INCAR.gz | Bin 0 -> 214 bytes .../Si_phonons_4/tight_relax_1/inputs/KPOINTS | 4 - .../tight_relax_1/inputs/KPOINTS.gz | Bin 0 -> 72 bytes .../Si_phonons_4/tight_relax_1/inputs/POSCAR | 10 - .../tight_relax_1/inputs/POSCAR.gz | Bin 0 -> 110 bytes .../tight_relax_1/inputs/POTCAR.spec | 1 - .../tight_relax_1/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../tight_relax_1/outputs/POTCAR.spec | 1 - .../tight_relax_1/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../Si_phonons_4/tight_relax_2/inputs/INCAR | 24 --- .../tight_relax_2/inputs/INCAR.gz | Bin 0 -> 216 bytes .../Si_phonons_4/tight_relax_2/inputs/KPOINTS | 4 - .../tight_relax_2/inputs/KPOINTS.gz | Bin 0 -> 72 bytes .../Si_phonons_4/tight_relax_2/inputs/POSCAR | 10 - .../tight_relax_2/inputs/POSCAR.gz | Bin 0 -> 103 bytes .../tight_relax_2/inputs/POTCAR.spec | 1 - .../tight_relax_2/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../tight_relax_2/outputs/POTCAR.spec | 1 - .../tight_relax_2/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../test_data/vasp/Si_transmuter/inputs/INCAR | 22 --- .../vasp/Si_transmuter/inputs/INCAR.gz | Bin 0 -> 213 bytes .../vasp/Si_transmuter/inputs/POSCAR | 12 -- .../vasp/Si_transmuter/inputs/POSCAR.gz | Bin 0 -> 120 bytes .../vasp/Si_transmuter/inputs/POTCAR.spec | 1 - .../vasp/Si_transmuter/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../vasp/Si_transmuter/outputs/POTCAR.spec | 1 - 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tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POSCAR create mode 100644 tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POSCAR.gz delete mode 100644 tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POTCAR.spec create mode 100644 tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POTCAR.spec.gz diff --git a/tests/test_data/lobster/Fe_lobster/lobster_0/inputs/INCAR b/tests/test_data/lobster/Fe_lobster/lobster_0/inputs/INCAR deleted file mode 100644 index 600fd96aa3..0000000000 --- a/tests/test_data/lobster/Fe_lobster/lobster_0/inputs/INCAR +++ /dev/null @@ -1,19 +0,0 @@ -ALGO = Normal -EDIFF = 1e-06 -ENCUT = 520 -IBRION = -1 -ISMEAR = -5 -ISPIN = 2 -ISYM = 0 -LASPH = True -LCHARG = True -LMAXMIX = 4 -LORBIT = 11 -LREAL = False -LWAVE = True -MAGMOM = 2*2.758 -NBANDS = 18 -NELM = 100 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/lobster/Fe_lobster/lobster_0/inputs/INCAR.gz b/tests/test_data/lobster/Fe_lobster/lobster_0/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..46b4c1277c5ac1dd6ca863c127a6a9a7c2b43442 GIT binary patch literal 197 zcmV;$06PC4iwFoU=)+|I14&LpK~excjmr*#Fc3xe^A)U3AT6=##>D^yn)E?h6d}=xzuYXbfFTbXm6!Fc3xe^A)ZOm1rB$icjqwoUKrG+jqXt~EGwu76$Oikg%Am-I)ApTG8I6XBU`hiK%PSA#9$OU z#-n6zXg_Q8O~usC+XOnV(3QXa_rhwhH`KGAL0gwmm`@VWPN8PRZT*1m@TLA0gQc-1 uEFaSNBCk*@9W)UFYTq&4ZqPWDhx#~f^RQ0fsWiAhBH;@d0V2cV0000c7+5O+ literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/KPOINTS b/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/KPOINTS deleted file mode 100644 index bc596ffe8c..0000000000 --- a/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 211 / number of atoms -0 -Gamma -5 5 3 diff --git a/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/KPOINTS.gz 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a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=-2/outputs/POTCAR.spec +++ /dev/null @@ -1,3 +0,0 @@ -Mg -Ga_d -N diff --git a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=-2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=-2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03860e9ed238948757333f10af5612b0575f2087 GIT binary patch literal 42 ycmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;MgBeh4?jI-VmP*S`#UZM1_l6N^$_j= literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/inputs/INCAR b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/inputs/INCAR deleted file mode 100644 index 411b5e2c80..0000000000 --- a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/inputs/INCAR +++ /dev/null @@ -1,28 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.05 -ENAUG = 1360 -ENCUT = 500 -GGA = Ps -IBRION = 1 -ISIF = 2 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = True -LELF = 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a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -special k-point -1 -Reciprocal -0.25 0.25 0.25 1 diff --git a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/inputs/KPOINTS.gz b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..4711828a69e3cd58492e45e434fba92502ba72f4 GIT binary patch literal 64 zcmV-G0KfkqiwFqZ<-=tF14~d(NlsK#04pv?P0mcrQOMRU$j{6x;WFe30tyrqLqSpirISr+#V`zn_dbO$5M#-I@(JE5xx=F^q1)2? zQ>Q#iVvmWSS_*y9jFnk;vX3VvyHPgeyjg-{$}ClKNHtPqwo7uU_|hr|4lKR|yLjiX zC1$BEN0H)l%F!oD!d8X0wPO#>9a1>dn)$EAX5E_wyBV_0N3-$%`StPkZM@^u(d~m0 zF4bDGR^s#2x*u$7pQ{Zf%+h)4@if2Po()0CmT~Vy^T>8~55FB6=X=Mu>io{x;Yx#F zz{-@p*Zg9^jVk4Hm7@hUgMTAxS@6zR6tOaW=X=cp_fi|o|JZx)cYdSJue{hxj%Msc z^T>kxf-Fc$B4>6}#}}fy^d4wAPi^Y(LR6Psyj2xlh=S{Y;MgBeh4?jI-VmP*S`#UZM1_l6N^$_j= literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/outputs/POTCAR.spec b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/outputs/POTCAR.spec deleted file mode 100644 index e82cd730e6..0000000000 --- a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/outputs/POTCAR.spec +++ /dev/null @@ -1,3 +0,0 @@ -Mg -Ga_d -N diff --git a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/outputs/POTCAR.spec.gz b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=0/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03860e9ed238948757333f10af5612b0575f2087 GIT binary patch literal 42 ycmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;MgBeh4?jI-VmP*S`#UZM1_l6N^$_j= literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=1/inputs/INCAR b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=1/inputs/INCAR deleted file mode 100644 index ebfb5786ae..0000000000 --- a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=1/inputs/INCAR +++ /dev/null @@ -1,28 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.05 -ENAUG = 1360 -ENCUT = 500 -GGA = Ps -IBRION = 1 -ISIF = 2 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = True -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVHAR = False -LVTOT = True -LWAVE = False -MAGMOM = 32*0.6 -NELECT = 276.0 -NELM = 200 -NELMIN = 6 -NSW = 99 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=1/inputs/INCAR.gz b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=1/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..f3d48a69c3596d407515395f76efbd78027405dd GIT binary patch literal 239 zcmVBRhmLq zgu2~C;r(%fu1xv9_)nY|t?`?mO>Lk#izi&OA*Bbr;929M;HV_u;(ssS|r_?-1TpnMTfo>i}$C9ZZVkE$Tpvx!^!a^ zz8B^x;<)B~IB|MVSt=U{?dQLqSpirISr+#V`zn_dbO$5M#-I@(JE5xx=F^q1)2? zQ>Q#iVvmWSS_*y9jFnk;vX3VvyHPgeyjg-{$}ClKNHtPqwo7uU_|hr|4lKR|yLjiX zC1$BEN0H)l%F!oD!d8X0wPO#>9a1>dn)$EAX5E_wyBV_0N3-$%`StPkZM@^u(d~m0 zF4bDGR^s#2x*u$7pQ{Zf%+h)4@if2Po()0CmT~Vy^T>8~55FB6=X=Mu>io{x;Yx#F 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b/tests/test_data/vasp/H_Graphite/relax/inputs/INCAR deleted file mode 100644 index dc4c633f14..0000000000 --- a/tests/test_data/vasp/H_Graphite/relax/inputs/INCAR +++ /dev/null @@ -1,28 +0,0 @@ -ALGO = All -EDIFF = 1e-05 -EDIFFG = -0.1 -ENAUG = 1360 -ENCUT = 680 -IBRION = 2 -ISIF = 2 -ISMEAR = 0 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = True -MAGMOM = 4*0.6 -METAGGA = R2scan -NCORE = 12 -NELM = 200 -NGX = 18 -NGY = 18 -NGZ = 60 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/H_Graphite/relax/inputs/INCAR.gz b/tests/test_data/vasp/H_Graphite/relax/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..413fb5e700309f8f8cedb70eb03a0ab31afcae2b GIT binary patch literal 244 zcmV_Gv|!`nuT~U zyjn`IQK9A2m-`RcV-9(3o$#oh;!wNb$lhK=QGrt#wMOz--p1h@d>tZ}WeHwcE|x-o u*Jpm)5nP_|#b2fO)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ 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3cc58df837..0000000000 --- a/tests/test_data/vasp/H_Graphite/relax/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -C diff --git a/tests/test_data/vasp/H_Graphite/relax/outputs/POTCAR.spec.gz b/tests/test_data/vasp/H_Graphite/relax/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..41ee023f761e373916df9ffd7a6eed3e6c3463f1 GIT binary patch literal 34 pcmb2|=HO5?eU!?;9N-_~>=>k1T#%Z~Q2dOELH&6|6%zvk0|2DA2|54( literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/INCAR b/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/INCAR deleted file mode 100644 index 11640b1a7f..0000000000 --- a/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/INCAR +++ /dev/null @@ -1,28 +0,0 @@ -ALGO = All -EDIFF = 1e-05 -EDIFFG = -0.1 -ENAUG = 1360 -ENCUT = 680 -IBRION = 2 -ISIF = 2 -ISMEAR = 0 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = True -MAGMOM = 5*0.6 -METAGGA = R2scan -NCORE = 12 -NELM = 200 -NGX = 18 -NGY = 18 -NGZ = 60 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/INCAR.gz b/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..fd63d8a11ad7e9c7251765bed35e75fc9c1c59d0 GIT binary patch literal 244 zcmVAa{td)0RR9p9diKy literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/KPOINTS b/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/KPOINTS deleted file mode 100644 index 9bcad4fb60..0000000000 --- a/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 88 / number of atoms -0 -Gamma -3 3 1 diff --git a/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/KPOINTS.gz b/tests/test_data/vasp/H_Graphite/relax_0_(0)/inputs/KPOINTS.gz new file mode 100644 index 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a/tests/test_data/vasp/H_Graphite/relax_1_(0)/inputs/INCAR b/tests/test_data/vasp/H_Graphite/relax_1_(0)/inputs/INCAR deleted file mode 100644 index 6157886906..0000000000 --- a/tests/test_data/vasp/H_Graphite/relax_1_(0)/inputs/INCAR +++ /dev/null @@ -1,28 +0,0 @@ -ALGO = All -EDIFF = 1e-05 -EDIFFG = -0.1 -ENAUG = 1360 -ENCUT = 680 -IBRION = 2 -ISIF = 2 -ISMEAR = 0 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = True -MAGMOM = 6*0.6 -METAGGA = R2scan -NCORE = 12 -NELM = 200 -NGX = 18 -NGY = 18 -NGZ = 60 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/H_Graphite/relax_1_(0)/inputs/INCAR.gz b/tests/test_data/vasp/H_Graphite/relax_1_(0)/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..c31383a8cc3736ec633f792704a68bb674d16a8b GIT binary patch literal 243 zcmVhiwFoIHR5Fe14&LpK~exkj=^ffFbsz8dWxP04YtQZd)PtE9LHeC!FJki 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a/tests/test_data/vasp/H_Graphite/relax_1_(1)/outputs/POTCAR.spec b/tests/test_data/vasp/H_Graphite/relax_1_(1)/outputs/POTCAR.spec deleted file mode 100644 index 35025b8b16..0000000000 --- a/tests/test_data/vasp/H_Graphite/relax_1_(1)/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -H -C diff --git a/tests/test_data/vasp/H_Graphite/relax_1_(1)/outputs/POTCAR.spec.gz b/tests/test_data/vasp/H_Graphite/relax_1_(1)/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..b1b487ce793a0ce7914cf8b32a44bccb4434f120 GIT binary patch literal 36 scmb2|=HO5?eU!?;9N-_~>=>k1T#%Z~@cBW}GbV-u_dj{EFfcFx0ML#M2mk;8 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/H_Graphite/relax_1_(2)/inputs/INCAR b/tests/test_data/vasp/H_Graphite/relax_1_(2)/inputs/INCAR deleted file mode 100644 index 6157886906..0000000000 --- a/tests/test_data/vasp/H_Graphite/relax_1_(2)/inputs/INCAR +++ /dev/null @@ -1,28 +0,0 @@ -ALGO = All -EDIFF = 1e-05 -EDIFFG = -0.1 -ENAUG = 1360 -ENCUT = 680 -IBRION = 2 -ISIF = 2 -ISMEAR = 0 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = True -MAGMOM = 6*0.6 -METAGGA = R2scan -NCORE = 12 -NELM = 200 -NGX = 18 -NGY = 18 -NGZ = 60 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/H_Graphite/relax_1_(2)/inputs/INCAR.gz b/tests/test_data/vasp/H_Graphite/relax_1_(2)/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..c31383a8cc3736ec633f792704a68bb674d16a8b GIT binary patch literal 243 zcmVhiwFoIHR5Fe14&LpK~exkj=^ffFbsz8dWxP04YtQZd)PtE9LHeC!FJki zw-9m*Ews)1Poisf`#$~Rm(ZE8`P|?2Ym9^xr_Mf8hq`LGBHxyYEOpH)RfF+A(vEBDVZM`id(POeS%?SA zr=-WQ3(O9 tIrD5s@cn`xE}O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvM_IP|#P%E6q(xEmFu&Q%Eey&n@OM;BrsQ%}wMoRxnmDLqSpim5#j*!Y~X5_dJDn)W|=vBngcz;pU zQXpv&eB;SF-^fr?pojqgD6)tf1ov z28I+)m+Sd>n}yPB7Lt7|FK@iL9S`5C^taZhq@Y;Q_Pi*0@|If3iRg`1jI6^_Q%tZE 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a/tests/test_data/vasp/H_Graphite/relax_1_(2)/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -H -C diff --git a/tests/test_data/vasp/H_Graphite/relax_1_(2)/outputs/POTCAR.spec.gz b/tests/test_data/vasp/H_Graphite/relax_1_(2)/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..b1b487ce793a0ce7914cf8b32a44bccb4434f120 GIT binary patch literal 36 scmb2|=HO5?eU!?;9N-_~>=>k1T#%Z~@cBW}GbV-u_dj{EFfcFx0ML#M2mk;8 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/H_Graphite/static_0/inputs/INCAR b/tests/test_data/vasp/H_Graphite/static_0/inputs/INCAR deleted file mode 100644 index e8524053c0..0000000000 --- a/tests/test_data/vasp/H_Graphite/static_0/inputs/INCAR +++ /dev/null @@ -1,27 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.1 -ENAUG = 1360 -ENCUT = 680 -ISIF = 2 -ISMEAR = -5 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 4*0.0 -METAGGA = R2scan -NCORE = 12 -NELM = 200 -NGX = 18 -NGY = 18 -NGZ = 60 -NSW = 0 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/H_Graphite/static_0/inputs/INCAR.gz b/tests/test_data/vasp/H_Graphite/static_0/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..cb5a4cdcfe1279575f3a9360e3b71b833d7eb1c0 GIT binary patch literal 235 zcmV$U`>UEDIX2>G@ z1A^;a+0g=lDV6?CxO4F_^~9zri}`w=#rm#U#Wa+j5&Qb_kncq#xJ#yC&DwNy3$t=GxW}eaxPXHegT=sdQeXR006G6a@+s_ literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/H_Graphite/static_0/inputs/KPOINTS b/tests/test_data/vasp/H_Graphite/static_0/inputs/KPOINTS deleted file mode 100644 index e61e15ddb1..0000000000 --- a/tests/test_data/vasp/H_Graphite/static_0/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 88 / number of atoms -0 -Gamma -4 4 1 diff --git a/tests/test_data/vasp/H_Graphite/static_0/inputs/KPOINTS.gz b/tests/test_data/vasp/H_Graphite/static_0/inputs/KPOINTS.gz new file mode 100644 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35025b8b16..0000000000 --- a/tests/test_data/vasp/H_Graphite/static_1/inputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -H -C diff --git a/tests/test_data/vasp/H_Graphite/static_1/inputs/POTCAR.spec.gz b/tests/test_data/vasp/H_Graphite/static_1/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..b1b487ce793a0ce7914cf8b32a44bccb4434f120 GIT binary patch literal 36 scmb2|=HO5?eU!?;9N-_~>=>k1T#%Z~@cBW}GbV-u_dj{EFfcFx0ML#M2mk;8 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/H_Graphite/static_1/outputs/POTCAR.spec b/tests/test_data/vasp/H_Graphite/static_1/outputs/POTCAR.spec deleted file mode 100644 index 35025b8b16..0000000000 --- a/tests/test_data/vasp/H_Graphite/static_1/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -H -C diff --git a/tests/test_data/vasp/H_Graphite/static_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/H_Graphite/static_1/outputs/POTCAR.spec.gz new file mode 100644 index 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-PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/INCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e709c034e3f7b74bcb927ebce81cfd484a29aace GIT binary patch literal 224 zcmV<603ZJ!iwFqZ<-=tF14&LpK~exskIQbtKnz9q{tDKWiX3R6n=VXnCYI)<$po^E zPe7@1Y<}k z-armXf>+*vbW)mI1;>;WQ8CJ2YKiN%{MC%t+oamXRxQtWmAa+$FJs$0#nIqoP=8aF zAydE9LOMuUR8?RTlYN#>IppQpnNGY!j*JVgl<)=DJMe6aZS*J~AFDsWcjw3Yn7CG; a%jG_gKNECfT)7+9_zu6Y*rYQ!0RR9`lW&Ir literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/KPOINTS b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/KPOINTS deleted file mode 100644 index 2ffe43c22d..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 7000 / number of atoms -0 -Gamma -7 12 7 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/KPOINTS.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..f2695f1b87714561857c491b1193d0d85b2591b0 GIT binary patch literal 93 zcmV-j0HXgNiwFqZ<-=tF14~d(NlsK#00qIZ5r7~J1<*cI{0)pYsjQtN9uX-59>nw5 z-uIsA8rdqo5;t-$3CZdxF|k9K84K#`r**Uo8qEhW9qO(mST_j$Ko}rdLjV8(m+~Wq literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/POSCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/POSCAR deleted file mode 100644 index f4c2cb0239..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_1_10/inputs/POSCAR +++ /dev/null @@ -1,18 +0,0 @@ -Mg6 Sb4 -1.0 - 0.0000000000000000 -7.9687205901544802 0.0000000000000000 - 4.6007429778226028 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 7.2813299999999996 -Mg Sb -6 4 -direct - 0.0010867809882234 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a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_2_10/inputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_2_10/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_2_10/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_2_10/outputs/POTCAR.spec b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_2_10/outputs/POTCAR.spec deleted file mode 100644 index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_2_10/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_2_10/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_2_10/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/INCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/INCAR deleted file mode 100644 index f9159b8638..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/INCAR +++ /dev/null @@ -1,25 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 10*0.6 -NELM = 200 -NPAR = 8 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/INCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e709c034e3f7b74bcb927ebce81cfd484a29aace GIT binary patch literal 224 zcmV<603ZJ!iwFqZ<-=tF14&LpK~exskIQbtKnz9q{tDKWiX3R6n=VXnCYI)<$po^E zPe7@1Y<}k z-armXf>+*vbW)mI1;>;WQ8CJ2YKiN%{MC%t+oamXRxQtWmAa+$FJs$0#nIqoP=8aF zAydE9LOMuUR8?RTlYN#>IppQpnNGY!j*JVgl<)=DJMe6aZS*J~AFDsWcjw3Yn7CG; a%jG_gKNECfT)7+9_zu6Y*rYQ!0RR9`lW&Ir literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/KPOINTS b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/KPOINTS deleted file mode 100644 index 2ffe43c22d..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 7000 / number of atoms -0 -Gamma -7 12 7 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/KPOINTS.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..f2695f1b87714561857c491b1193d0d85b2591b0 GIT binary patch literal 93 zcmV-j0HXgNiwFqZ<-=tF14~d(NlsK#00qIZ5r7~J1<*cI{0)pYsjQtN9uX-59>nw5 z-uIsA8rdqo5;t-$3CZdxF|k9K84K#`r**Uo8qEhW9qO(mST_j$Ko}rdLjV8(m+~Wq literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/POSCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/POSCAR deleted file mode 100644 index 96eaf32c8b..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_3_10/inputs/POSCAR +++ /dev/null @@ -1,18 +0,0 @@ -Mg6 Sb4 -1.0 - 0.0000000000000000 -7.9687205901544802 0.0000000000000000 - 4.6007429778226028 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 7.2813299999999996 -Mg Sb -6 4 -direct - 0.0000000000000000 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deleted file mode 100644 index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/outputs/POTCAR.spec b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/outputs/POTCAR.spec deleted file mode 100644 index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/INCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/INCAR deleted file mode 100644 index f9159b8638..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/INCAR +++ /dev/null @@ -1,25 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 10*0.6 -NELM = 200 -NPAR = 8 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git 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a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/KPOINTS.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..f2695f1b87714561857c491b1193d0d85b2591b0 GIT binary patch literal 93 zcmV-j0HXgNiwFqZ<-=tF14~d(NlsK#00qIZ5r7~J1<*cI{0)pYsjQtN9uX-59>nw5 z-uIsA8rdqo5;t-$3CZdxF|k9K84K#`r**Uo8qEhW9qO(mST_j$Ko}rdLjV8(m+~Wq literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/POSCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/POSCAR deleted file mode 100644 index ebf53110c8..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/POSCAR +++ /dev/null @@ -1,18 +0,0 @@ -Mg6 Sb4 -1.0 - 0.0000000000000000 -7.9687205901544802 0.0000000000000000 - 4.6007429778226028 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 7.2813299999999996 -Mg Sb -6 4 -direct - 0.0000000000000000 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index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/inputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/outputs/POTCAR.spec b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/outputs/POTCAR.spec deleted file mode 100644 index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/INCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/INCAR deleted file mode 100644 index f9159b8638..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/INCAR +++ /dev/null @@ -1,25 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 10*0.6 -NELM = 200 -NPAR = 8 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/INCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e709c034e3f7b74bcb927ebce81cfd484a29aace GIT binary patch literal 224 zcmV<603ZJ!iwFqZ<-=tF14&LpK~exskIQbtKnz9q{tDKWiX3R6n=VXnCYI)<$po^E zPe7@1Y<}k z-armXf>+*vbW)mI1;>;WQ8CJ2YKiN%{MC%t+oamXRxQtWmAa+$FJs$0#nIqoP=8aF zAydE9LOMuUR8?RTlYN#>IppQpnNGY!j*JVgl<)=DJMe6aZS*J~AFDsWcjw3Yn7CG; a%jG_gKNECfT)7+9_zu6Y*rYQ!0RR9`lW&Ir literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/KPOINTS b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/KPOINTS deleted file mode 100644 index 2ffe43c22d..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 7000 / number of atoms -0 -Gamma -7 12 7 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/KPOINTS.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..f2695f1b87714561857c491b1193d0d85b2591b0 GIT binary patch literal 93 zcmV-j0HXgNiwFqZ<-=tF14~d(NlsK#00qIZ5r7~J1<*cI{0)pYsjQtN9uX-59>nw5 z-uIsA8rdqo5;t-$3CZdxF|k9K84K#`r**Uo8qEhW9qO(mST_j$Ko}rdLjV8(m+~Wq literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/POSCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/POSCAR deleted file mode 100644 index 0233378c91..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/POSCAR +++ /dev/null @@ -1,18 +0,0 @@ -Mg6 Sb4 -1.0 - 0.0000000000000000 -7.9687205901544802 0.0000000000000000 - 4.6007429778226028 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 7.2813299999999996 -Mg Sb -6 4 -direct - 0.0000000000000000 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+++ /dev/null @@ -1,25 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 10*0.6 -NELM = 200 -NPAR = 8 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_8_10/inputs/INCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_8_10/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e709c034e3f7b74bcb927ebce81cfd484a29aace GIT binary patch literal 224 zcmV<603ZJ!iwFqZ<-=tF14&LpK~exskIQbtKnz9q{tDKWiX3R6n=VXnCYI)<$po^E zPe7@1Y<}k z-armXf>+*vbW)mI1;>;WQ8CJ2YKiN%{MC%t+oamXRxQtWmAa+$FJs$0#nIqoP=8aF zAydE9LOMuUR8?RTlYN#>IppQpnNGY!j*JVgl<)=DJMe6aZS*J~AFDsWcjw3Yn7CG; a%jG_gKNECfT)7+9_zu6Y*rYQ!0RR9`lW&Ir literal 0 HcmV?d00001 diff --git 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b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_8_10/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_8_10/outputs/POTCAR.spec b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_8_10/outputs/POTCAR.spec deleted file mode 100644 index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_8_10/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_8_10/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_8_10/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/inputs/INCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/inputs/INCAR deleted file mode 100644 index f9159b8638..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/inputs/INCAR +++ /dev/null @@ -1,25 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 10*0.6 -NELM = 200 -NPAR = 8 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/inputs/INCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e709c034e3f7b74bcb927ebce81cfd484a29aace 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a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${vty86aY1S_!)M>;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/INCAR b/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/INCAR deleted file mode 100644 index 3ff6f8ad37..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/INCAR +++ /dev/null @@ -1,31 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.02 -ENAUG = 1360 -ENCUT = 680 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = False -LDAU = True -LDAUJ = 0 0 0 -LDAUL = 0 2 0 -LDAUPRINT = 1 -LDAUTYPE = 2 -LDAUU = 0 3.9 0 -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 2*0.0 4*5.0 8*0.0 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/INCAR.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..edee5b75ecdf1e1ff154b77edf9d93cb198310c6 GIT binary patch literal 262 zcmV+h0r~zPiwFo$c0y(V14&LpK~exskim|EFc60CeG1Mdk^*Yvu!j+cGMg5fQWTHI zaNCpU`|q@DaMPsuzRdKWNkOYF`AX{h{1SMkx@O6yt=uoBShq5jxxf~NU|DgHEY;vy z4o4}J0wy~PIyvfE=3G!uA*f(52#!%QT3V_auxdh>(UUUaGi92K MUtPcd2AKf>00s(w5&!@I literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/KPOINTS b/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/KPOINTS deleted file mode 100644 index 5d460a8102..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 1454 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/KPOINTS.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..211d5760377c714a67edf87f6a6ae32456baf640 GIT binary patch literal 92 zcmV-i0HgmOiwFo$c0y(V14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWLF*Q-pSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpit&>eo#4rqn_dP`pz*M&5zbrUHHHQE+VlzU( z{e|0w#+J-3 zIuDdM`SAMw`S$W%vDw&*k?yfd5*Cd2s>$*~H+8x^eSN%NpJ8}Vb=+YNK3h9votBTg zJE^AzOImfhR+e;GM^(Q=?X!-n{?k{N^_MRb2Fg(ORc20V(y#;^BsTh{o_Aw3o43zp zUqmd0&6)IW#sK58jy_kV5B1mueH2Pige0u3rE006XU BpWXlf literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/POTCAR.spec b/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/POTCAR.spec deleted file mode 100644 index abc18fffd7..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/POTCAR.spec +++ /dev/null @@ -1,3 +0,0 @@ -Mg -Mn_pv -O diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/POTCAR.spec.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..edffcacd3c1e1716c1d5cf6a34ba5696f6a0ac57 GIT binary patch literal 43 zcmb2|=HT!zb4p`i4)70gb_~)hE=Wyg`0V@q)7fr)jmMv!GcoMoT9nDnz`y_iJwFdC literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/outputs/POTCAR.spec b/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/outputs/POTCAR.spec deleted file mode 100644 index abc18fffd7..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/outputs/POTCAR.spec +++ /dev/null @@ -1,3 +0,0 @@ -Mg -Mn_pv -O diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/outputs/POTCAR.spec.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_1_3_(fm)/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..edffcacd3c1e1716c1d5cf6a34ba5696f6a0ac57 GIT binary patch literal 43 zcmb2|=HT!zb4p`i4)70gb_~)hE=Wyg`0V@q)7fr)jmMv!GcoMoT9nDnz`y_iJwFdC literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/INCAR b/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/INCAR deleted file mode 100644 index 57a194a5bf..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/INCAR +++ /dev/null @@ -1,31 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.02 -ENAUG = 1360 -ENCUT = 680 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = False -LDAU = True -LDAUJ = 0 0 0 -LDAUL = 0 2 0 -LDAUPRINT = 1 -LDAUTYPE = 2 -LDAUU = 0 3.9 0 -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 2*0.6 2*-5.0 2*5.0 8*0.6 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/INCAR.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..109e9fc32059fe34e2fe005dc1568acd4bab9d06 GIT binary patch literal 267 zcmV+m0rdVKiwFo$c0y(V14&LpK~exskil+)Fbsz8d5WGZfdZ_k9CmPN2%Zv%LTK5s zs<`b`+V`IwCOSomz7Lz0_f_ql6s%TuT`HVsKOC-ShGCQW22bD=sI*|MUPB=s0b z%A*uo1Cd(y)aV~H`4k`$&0#7Ij9j;Xas%|+eJYF-|;Mz^<7QBuN{Vb$s7`GDf z7bo$FW}@YP<~(-1Qx+|JJGBlY8DnFSR@|yg^Uk+0S)9l}h;a)4#`XS$F^>Yh0`vaq z68f;UUE!j(k_Byh%X9ZKE$L1UDQ&pt`^cX}r%bF%DZ1fGR8_)xRTIJe{(9V=vlviY Rep8v|;ulMV80w$_0033BdBXqz literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/KPOINTS b/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/KPOINTS deleted file mode 100644 index 5d460a8102..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 1454 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/KPOINTS.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..211d5760377c714a67edf87f6a6ae32456baf640 GIT binary patch literal 92 zcmV-i0HgmOiwFo$c0y(V14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWLF*Q-pSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpirISrg#4rqn_c=ulz*M$l$IgNyR6PWs5t|VL z?l0VF+G)~R4B%D!>VA3t$#|wXUN}w`aDWiw35Qe^m=Z&c=)r?2aVZF833c&AL(Ygm zKvgYHh%f*Y%izg7f~%OoglwfH`j-#kGANQnsR$H+4LRdmpN|xjVD}7SbJv8$_Uut-wdr z@$&Tb@qT$eN%+lg|A9T|cZL0d)v4ICRE@IoI_0wdWgxyQElY)geA~9%DbyiJVF$Gg zU+aPiyMe0Ci*2&0JBDT}?TIsk5p$~&p(c{szO9U_-q*qlqg$cnyxnD*!rtGSjW>qZ zl8y}4EC+^L6F1W`z@~ literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/POTCAR.spec b/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/POTCAR.spec deleted file mode 100644 index abc18fffd7..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/POTCAR.spec +++ /dev/null @@ -1,3 +0,0 @@ -Mg -Mn_pv -O diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/POTCAR.spec.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..edffcacd3c1e1716c1d5cf6a34ba5696f6a0ac57 GIT binary patch literal 43 zcmb2|=HT!zb4p`i4)70gb_~)hE=Wyg`0V@q)7fr)jmMv!GcoMoT9nDnz`y_iJwFdC literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/outputs/POTCAR.spec b/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/outputs/POTCAR.spec deleted file mode 100644 index abc18fffd7..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/outputs/POTCAR.spec +++ /dev/null @@ -1,3 +0,0 @@ -Mg -Mn_pv -O diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/outputs/POTCAR.spec.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_2_3_(afm)/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..edffcacd3c1e1716c1d5cf6a34ba5696f6a0ac57 GIT binary patch literal 43 zcmb2|=HT!zb4p`i4)70gb_~)hE=Wyg`0V@q)7fr)jmMv!GcoMoT9nDnz`y_iJwFdC literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/INCAR b/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/INCAR deleted file mode 100644 index 57a194a5bf..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/INCAR +++ /dev/null @@ -1,31 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.02 -ENAUG = 1360 -ENCUT = 680 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = False -LDAU = True -LDAUJ = 0 0 0 -LDAUL = 0 2 0 -LDAUPRINT = 1 -LDAUTYPE = 2 -LDAUU = 0 3.9 0 -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 2*0.6 2*-5.0 2*5.0 8*0.6 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/INCAR.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..109e9fc32059fe34e2fe005dc1568acd4bab9d06 GIT binary patch literal 267 zcmV+m0rdVKiwFo$c0y(V14&LpK~exskil+)Fbsz8d5WGZfdZ_k9CmPN2%Zv%LTK5s zs<`b`+V`IwCOSomz7Lz0_f_ql6s%TuT`HVsKOC-ShGCQW22bD=sI*|MUPB=s0b z%A*uo1Cd(y)aV~H`4k`$&0#7Ij9j;Xas%|+eJYF-|;Mz^<7QBuN{Vb$s7`GDf z7bo$FW}@YP<~(-1Qx+|JJGBlY8DnFSR@|yg^Uk+0S)9l}h;a)4#`XS$F^>Yh0`vaq z68f;UUE!j(k_Byh%X9ZKE$L1UDQ&pt`^cX}r%bF%DZ1fGR8_)xRTIJe{(9V=vlviY Rep8v|;ulMV80w$_0033BdBXqz literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/KPOINTS b/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/KPOINTS deleted file mode 100644 index 5d460a8102..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 1454 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/KPOINTS.gz b/tests/test_data/vasp/MgMn2O4_magnetic/relax_3_3_(afm)/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..211d5760377c714a67edf87f6a6ae32456baf640 GIT binary patch literal 92 zcmV-i0HgmOiwFo$c0y(V14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWLF*Q-pSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpijgwJs!!QVj-*XBdV2uES!4Eq^)I)4j)t748 zc7Ki3P8vJi6rPel7=Zug`sEa2WQ$hp+ zs%myZfDs^D0#Du$T*U|`WLq_jsEKnFs{oq`GD0$Q3$dnRCHNDuZ3&A9OlkEnUHnYp zJW$|Z!~6B?(gRg+Lc2U5=;@ zxxIXUUT?1_`44tbJqCO3>`z!_9sKJMOVubTFH_EoF9Y#iX;~@^-|}{FuD~g^){F3JZ$|f+4x}i zS>m3-nq$gj`2QVyQ9y3q)0`eqqEEh(_PRV69%b8-Wb>Bq85$TxuwutkPTGu~bXNxx0*LLx z5Y)Tq?0dhaUEqvsNQ2P54s$nj zhAdCYO_A1RmDJHQW>Cd2=gbV3uoklp8v?l9p7-lxW`h(uT#pJW_6LxfH=KY0003Od Ba?Jn$ literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/KPOINTS b/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/KPOINTS deleted file mode 100644 index cfd4680134..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 1451 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/KPOINTS.gz b/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..6c8723c5209a36ffc94e6af56270d3130b5c1b97 GIT binary patch literal 92 zcmV-i0HgmOiwFo$c0y(V14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWLF*Q`sSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpim6J=3)IbnK_dZ2kV66Oq4$+!J02;BG1>*i9 z%68X`ng&5_ETzNG85vo(HyO8g8?UwTPTLs6cWP=kCsj7GR1{xmCn6CpafuWyn^oB( zmAFV~z7Cs&7v7E3(zCL(ncSfrwpVLpN|$xIlYb^?F&DQ{Z0FyY$=KN>1OmT$U<+3v z{E!{E$&H=E#En&zGP-KJy}{FX-DKFP?d$g+-@g2u)@avs^oi!e8y;gE)e!4O2``8^ zuIiNHaG%G){QkGSwnuTLhFy!+xs6O&*ab1cgR1=|GSgt zkiT`3Zq+3%W*rFn$|1{GsF_6>k9#Mbm^ePMY}Q8Hr#dQ}s<2ZX*>;ZsQf=2psq`Xu zBkd03U>9P#Gh}Yp6jlbc$YL<`HFsCBsf!^9dF}xa$%}EQlMc1sH|-+RBp0sPS+$cP z2czOM16>!-u2ubVemcaxf4n8>F_hJy>te#qS-Xwj1zF(cIy{XlL@X|; z<2GWb^)b^!%{A4?<#K+KsU{hIWaTm$H5rw*W_qRQGsUK?)d#*;J`yMI)yK@Xk8H6I OVEh8Q9&%5p1ONcsZs_9x literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/POTCAR.spec b/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/POTCAR.spec deleted file mode 100644 index abc18fffd7..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/POTCAR.spec +++ /dev/null @@ -1,3 +0,0 @@ -Mg -Mn_pv -O diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/POTCAR.spec.gz b/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..edffcacd3c1e1716c1d5cf6a34ba5696f6a0ac57 GIT binary patch literal 43 zcmb2|=HT!zb4p`i4)70gb_~)hE=Wyg`0V@q)7fr)jmMv!GcoMoT9nDnz`y_iJwFdC literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/outputs/POTCAR.spec b/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/outputs/POTCAR.spec deleted file mode 100644 index abc18fffd7..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/outputs/POTCAR.spec +++ /dev/null @@ -1,3 +0,0 @@ -Mg -Mn_pv -O diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/outputs/POTCAR.spec.gz b/tests/test_data/vasp/MgMn2O4_magnetic/static_1_3_(fm)/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..edffcacd3c1e1716c1d5cf6a34ba5696f6a0ac57 GIT binary patch literal 43 zcmb2|=HT!zb4p`i4)70gb_~)hE=Wyg`0V@q)7fr)jmMv!GcoMoT9nDnz`y_iJwFdC literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/INCAR b/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/INCAR deleted file mode 100644 index d0ca6df76f..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/INCAR +++ /dev/null @@ -1,28 +0,0 @@ -ALGO = Fast -EDIFF = 1e-07 -ENAUG = 1360.0 -ENCUT = 680.0 -GGA = Ps -ISMEAR = -5 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LDAU = True -LDAUJ = 0 0 0 -LDAUL = 0 2 0 -LDAUPRINT = 1 -LDAUTYPE = 2 -LDAUU = 0 3.9 0 -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 2*0.0 2*-3.823 2*3.823 1*-0.063 2*0.063 2*-0.063 1*0.063 1*-0.063 1*0.063 -NELM = 200 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/INCAR.gz b/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..53e79d832832793e875cf7adcc3a43a3b01db39c GIT binary patch literal 267 zcmV+m0rdVKiwFo$c0y(V14&LpK~ex!kUejMFc5}!|BB2=AOj6ehYVM87+1Ejj7jJi zMQoiy^8b4_DM@9?_dfUOGbqt*_M7HB-xwZb(-7oS%HJ6p7(}45;u$Bb2Txe-0to@6 z?aXAa5gh4sOWI09vS13ZZbPxZ-Y25owky;vxM%19!>j%x;Ne74k%|XdCrx-k9?5@O zTxJmrF|o`(LMo~zZuB!#PYt7%Bk>z)Ir^7zo%@urA2oCc>REL3onO;VaKtsFLFi70 zxe0v(-D#Qaiju@)^CTsIRW9*pAC5fvv;Q5;po$GSXQn@eMVNJ1lYqVq0051~c}f5P literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/KPOINTS b/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/KPOINTS deleted file mode 100644 index 5d460a8102..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 1454 / number 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index 978055da34..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/dielectric/inputs/INCAR +++ /dev/null @@ -1,26 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.02 -ENAUG = 1360 -ENCUT = 680 -GGA = Ps -IBRION = 8 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LELF = False -LEPSILON = True -LMIXTAU = True -LORBIT = 11 -LPEAD = True -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*0.6 -NELM = 200 -NSW = 1 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/NaCl_phonons/dielectric/inputs/INCAR.gz b/tests/test_data/vasp/NaCl_phonons/dielectric/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e486faaecbc7d459b8e07808a1b4ddb737b42808 GIT binary patch literal 225 zcmV<703QDziwFqZ<-=tF14&LpK~exkkFl=8FbqX^e+BcCsL~=TmN%HN?Kq= zsN0(;{Qt8-3fnz8()Beu8#ce2{lLbpsBm8?8r@~?{$BxLd@*m z7e3PSb;7w|NJrLDbqy{Oo{C6>?%Q&n!c^1+&s3C0>x0(^eoWQENKT(!FW8 literal 0 HcmV?d00001 diff --git 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-ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*0.6 -NELM = 200 -NPAR = 4 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_1_2/inputs/INCAR.gz b/tests/test_data/vasp/NaCl_phonons/phonon_static_1_2/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e83c6fa560e846996b29cc1047c8f3128c89a02b GIT binary patch literal 219 zcmV<103`n(iwFqZ<-=tF14&LpK~exskGpQeFbqX^ensX24rJ%KbYNUsCZHE&*~w}I z-ckf`n*T4=0!}8KgL^5EXtZB_uH1e89&bQj+%%%)RHy@x!(M0G?3GB}Cy|3vpfw7G z2kn?JQ>1P&zGY;Zmsq|e?3b#K zC(dh>C74KPUd18#wA9Wx&=OhH)?3lzhg$E!k;ziYAujxFx&_yrO)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWOFfdTiSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpiosc^YfFKY=`#r^;fIzZ<)b`wgsD+7@@&0ie zEaa1gEng;&8Db(_F9M@9Afi<+7#B!?#}KvBzpGPdW~JV?LF$E=cn}a0?B{)KPgWXl zIp~ZhOAC$6!kBu!tc+$!JuX!DB|`N~lY;Ue4>u`jmI&XRkqAe!M{!h002p@ BKL-E+ literal 0 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a/tests/test_data/vasp/NaCl_phonons/phonon_static_1_2/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Na_pv -Cl diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_1_2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/NaCl_phonons/phonon_static_1_2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..97854e50920e5c46f60c8e59c832a5adaecadb6e GIT binary patch literal 41 xcmb2|=HR&V^l&NzbAW${vty86aY1S_!)NaveT~OO=N>XKEc<-2fRllN0RTZe4@&?5 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/INCAR b/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/INCAR deleted file mode 100644 index 2e703b1bee..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*0.6 -NELM = 200 -NPAR = 4 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/INCAR.gz b/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e83c6fa560e846996b29cc1047c8f3128c89a02b GIT binary patch literal 219 zcmV<103`n(iwFqZ<-=tF14&LpK~exskGpQeFbqX^ensX24rJ%KbYNUsCZHE&*~w}I z-ckf`n*T4=0!}8KgL^5EXtZB_uH1e89&bQj+%%%)RHy@x!(M0G?3GB}Cy|3vpfw7G z2kn?JQ>1P&zGY;Zmsq|e?3b#K zC(dh>C74KPUd18#wA9Wx&=OhH)?3lzhg$E!k;ziYAujxFx&_yrO)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWOFfdTiSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpiozO83fFKM7(7mVV2}nr_$n4G?h&q@!8Sfvv zpoxMhcKm5x;it?vZVc8CAfhuqS|6FNkr2tyW9lh1ceQR?(7KSadWv*>O?y3e#t8>i1OwiMA?ZTCq;P|(F+3r0P^ua AbpQYW literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/POTCAR.spec b/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/POTCAR.spec deleted file mode 100644 index 957a1d97de..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Na_pv -Cl diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/POTCAR.spec.gz b/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..97854e50920e5c46f60c8e59c832a5adaecadb6e GIT binary patch literal 41 xcmb2|=HR&V^l&NzbAW${vty86aY1S_!)NaveT~OO=N>XKEc<-2fRllN0RTZe4@&?5 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/outputs/POTCAR.spec b/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/outputs/POTCAR.spec deleted file mode 100644 index 957a1d97de..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Na_pv -Cl diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/NaCl_phonons/phonon_static_2_2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..97854e50920e5c46f60c8e59c832a5adaecadb6e GIT binary patch literal 41 xcmb2|=HR&V^l&NzbAW${vty86aY1S_!)NaveT~OO=N>XKEc<-2fRllN0RTZe4@&?5 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/NaCl_phonons/static/inputs/INCAR b/tests/test_data/vasp/NaCl_phonons/static/inputs/INCAR deleted file mode 100644 index 503ab9bffa..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/static/inputs/INCAR +++ /dev/null @@ -1,22 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -ENAUG = 1360 -ENCUT = 680 -GGA = Ps -ISMEAR = -5 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*0.6 -NELM = 200 -NPAR = 4 -NSW = 0 -PREC = Accurate -SIGMA = 0.2 diff --git 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a/tests/test_data/vasp/NaCl_phonons/static/inputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Na_pv -Cl diff --git a/tests/test_data/vasp/NaCl_phonons/static/inputs/POTCAR.spec.gz b/tests/test_data/vasp/NaCl_phonons/static/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..97854e50920e5c46f60c8e59c832a5adaecadb6e GIT binary patch literal 41 xcmb2|=HR&V^l&NzbAW${vty86aY1S_!)NaveT~OO=N>XKEc<-2fRllN0RTZe4@&?5 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec b/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec deleted file mode 100644 index 957a1d97de..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Na_pv -Cl diff --git a/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec.gz b/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec.gz new file mode 100644 index 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index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q1_1/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q1_1/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q1_1/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q1_1/outputs/POTCAR.spec b/tests/test_data/vasp/Si_config_coord/static_q1_1/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q1_1/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q1_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q1_1/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q1_2/inputs/INCAR b/tests/test_data/vasp/Si_config_coord/static_q1_2/inputs/INCAR deleted file mode 100644 index 4f0beb5afc..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q1_2/inputs/INCAR +++ /dev/null @@ -1,23 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -ENAUG = 1360.0 -ENCUT = 500 -GGA = Ps -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = True -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = True -MAGMOM = 1*0.001 1*0.0 1*0.001 1*0.0 1*0.001 1*0.0 1*0.001 -NELECT = 28.0 -NELM = 200 -NELMIN = 6 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_config_coord/static_q1_2/inputs/INCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q1_2/inputs/INCAR.gz 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file mode 100644 index 0850ff34fa..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 691 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..985430f1b30179c921a52d2b25ab7faef9704fa3 GIT binary patch literal 91 zcmV-h0HpsPiwFqZ<-=tF14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIX#G*r-6$SciFN-a{zPg6)N$YGEo3RE&!dJ!8}0#004FuBsKs5 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POSCAR b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POSCAR deleted file mode 100644 index d27ab85ef5..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POSCAR +++ /dev/null @@ -1,15 +0,0 @@ -Si7 -1.0 -5.4378483500000003 0.0000000000000000 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diff --git a/tests/test_data/vasp/Si_double_relax/relax_1/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax/relax_1/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_double_relax/relax_1/outputs/POTCAR.spec b/tests/test_data/vasp/Si_double_relax/relax_1/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_double_relax/relax_1/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax/relax_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax/relax_1/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 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6bcf115f94..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 3.866975 -Si -2 -direct -0.250000 0.250000 0.250000 Si -0.000000 0.000000 0.000000 Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/POSCAR.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..0e29bfb062ee5095eddd3cab789bd4e5a23fc3c2 GIT binary patch literal 110 zcmV-!0FnP6iwFqZ<-=tF15i&>LqSpiWsJcMfG`L}?@ZANNC7D@M@LW(y&CtA#F&~W zr0R7f4p#T5? literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/POTCAR.spec b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/outputs/POTCAR.spec b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/INCAR b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/INCAR deleted file mode 100644 index 82499cb770..0000000000 --- a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -EDIFFG = -0.001 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 2 -ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*-0.0 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/INCAR.gz b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..afeee6c2cdbaeca07c1fb93cb00a0864b092a856 GIT binary patch literal 220 zcmV<203-h&iwFpuuFhou14&LpK~exskIRa}KoCXu^%brKr8|QP|sFLZ_p% z4U(OM5Xb+YYLqy;bGVnHE;<_*hefzeKf@L1i;WT0<4WzGW<^(Ot&|1|*ca6wTP0HW zS!AaaSc^jK9r&0y2H^_0WAg$}n97xnaLdowA=OPeW`^s16z$qZEKd)Sy211>BWK>? z`8#7jS7SPIc|&V(iO{`^ryTQKJL8Gw$fNbqi+(Q4G6>{~Rk9>>XQBNb+C;SwUM`Pm W_#L5R>&r;BuHX;i>rZkt0RRB@GH0Ct literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/KPOINTS b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/KPOINTS deleted file mode 100644 index 5a195a0bf8..0000000000 --- a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 7000 / number of atoms -0 -Gamma -9 9 9 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..c2429b82e8370d0b4c2e9c8fc7fc03e4e738079a GIT binary patch literal 92 zcmV-i0HgmOiwFpuuFhou14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWOFfdTiSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpim5{Lw10f7Wdr#p7g3K8Vnd3&dq@azmzv2*G z1Low=AU&-2zu8-b7zhwC2d=TCA~9|fS?)<8QlR0Ol+|#XDRysS;VPt8=9GDD@TQUN zg}p(AM|(Yw_s_Ov%VyIuQnmGmfq%#6Raf+sI5X|piza@0N}QS3O{P6pfAW75C+!k{ Qrrla4A3Qy6bOHka0P^8VM*si- literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/POTCAR.spec b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/outputs/POTCAR.spec b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_2_6/inputs/INCAR b/tests/test_data/vasp/Si_elastic/elastic_relax_2_6/inputs/INCAR deleted file mode 100644 index 82499cb770..0000000000 --- a/tests/test_data/vasp/Si_elastic/elastic_relax_2_6/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -EDIFFG = -0.001 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 2 -ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*-0.0 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_2_6/inputs/INCAR.gz b/tests/test_data/vasp/Si_elastic/elastic_relax_2_6/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..afeee6c2cdbaeca07c1fb93cb00a0864b092a856 GIT binary patch literal 220 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a/tests/test_data/vasp/Si_elastic/tight_relax_1/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elastic/tight_relax_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic/tight_relax_1/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic/tight_relax_2/inputs/INCAR b/tests/test_data/vasp/Si_elastic/tight_relax_2/inputs/INCAR deleted file mode 100644 index 473d3fa10f..0000000000 --- a/tests/test_data/vasp/Si_elastic/tight_relax_2/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Fast -EDIFF = 1e-07 -EDIFFG = -0.001 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True 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a/tests/test_data/vasp/Si_elastic/tight_relax_2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic/tight_relax_2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/INCAR b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/INCAR deleted file mode 100644 index e65ff99d9f..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -EDIFFG = -0.001 -ENAUG = 1360 -ENCUT = 300 -GGA = Ps -IBRION = 2 -ISIF = 2 -ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*-0.0 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/INCAR.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..a5883e75a776de41ac1088267b477fb68ea99977 GIT binary patch literal 220 zcmV<203-h&iwFo%n^$H414&LpK~exskIRa}KoCXu^%brKr90xxxNuQssyhY!2%V13 zHb{1g5cU738izQ$bGVnHE;<_*`$f1-*Wm*6&Blo8aiu&r;BuHYA>zPpSx0RRB+`)Yas literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS deleted file mode 100644 index f6f3064e20..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 100 / number of atoms -0 -Gamma -2 2 2 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS.gz 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a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..01e05d0ef61dfb7f808c1547ade7a0f8b21be3f1 GIT binary patch literal 35 qcmb2|=HLjJ9iGO(9N-_~>=>k1T#%Z~z=>k1T#%Z~z&r;BuHYA>zPpSx0RRB+`)Yas literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/KPOINTS b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/KPOINTS deleted file mode 100644 index f6f3064e20..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 100 / number of atoms -0 -Gamma -2 2 2 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..a58f2ceb5d3401c61576effaa9e50c807c778121 GIT binary patch literal 91 zcmV-h0HpsPiwFo%n^$H414~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIWLFi_A}$SciFN-a{zPg6)N$YGEx9SE&xbFK;%IH008c%A?N@A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/POSCAR b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/POSCAR deleted file mode 100644 index da0af71c4d..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/POSCAR +++ /dev/null @@ -1,16 +0,0 @@ -Si8 -1.0 - 5.4774475432663188 0.0000000000000000 0.0000000000000003 - -0.0000000000000003 5.4502640129743263 0.0000000000000003 - 0.0000000000000000 0.0000000000000000 5.4502640129743263 -Si -8 -direct - 0.2500000000000000 0.2500000000000000 0.7500000000000000 Si - 0.5000000000000000 0.0000000000000000 0.0000000000000000 Si - 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index 7e0f5a6a9f..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_5_6/inputs/POSCAR +++ /dev/null @@ -1,16 +0,0 @@ -Si8 -1.0 - 5.4502640129743263 -0.0000000000000000 0.0000000000000003 - -0.0000000000000003 5.4502640129743263 0.0000000000000003 - 0.0000000000000000 -0.1090052802594865 5.4491738511446446 -Si -8 -direct - 0.2500000000000000 0.2500000000000000 0.7500000000000000 Si - 0.5000000000000000 0.0000000000000000 0.0000000000000000 Si - 0.2500000000000000 0.7500000000000000 0.2500000000000000 Si - 0.5000000000000000 0.5000000000000000 0.5000000000000000 Si - 0.7500000000000000 0.2500000000000000 0.2500000000000000 Si - 0.0000000000000000 0.0000000000000000 0.5000000000000000 Si - 0.7500000000000000 0.7500000000000000 0.7500000000000000 Si - 0.0000000000000000 0.5000000000000000 0.0000000000000000 Si diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_5_6/inputs/POSCAR.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_5_6/inputs/POSCAR.gz new 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100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git 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a/tests/test_data/vasp/Si_elph_renorm/static/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/static/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static/outputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/static/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/static/outputs/POTCAR.spec.gz new file mode 100644 index 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e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/outputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/INCAR b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/INCAR deleted file mode 100644 index b96c326455..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/INCAR +++ /dev/null @@ -1,28 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -EDIFFG = -0.02 -ENAUG = 1360.0 -ENCUT = 700 -IBRION = 6 -ISIF = 2 -ISMEAR = 0 -ISPIN = 1 -KSPACING = 0.26650686440333105 -LAECHG = False -LASPH = True -LCHARG = False -LELF = True -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 2*-0.0 -NELM = 200 -NSW = 1 -PHON_LMC = True -PHON_NSTRUCT = 0 -PHON_NTLIST = 2 -PHON_TLIST = 0 100 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/INCAR.gz b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..aaf23236f55c76166d186759500a37704b4d4df0 GIT binary patch literal 265 zcmV+k0rvhMiwFqZ<-=tF14&LpK~exs&`oc{APffJJHI05Nv$Ah=`K6Cj3n0hh=8=a zO;MFwr%BoR|7WP0?Z(3kmTfSduU;zmwR}!jreCpbiDKUH!(AP5!?(O<+QFD58c8Oq zF%b`(Gdu?LjvyIE%oS=nSPg-W6vqK`D%e{bK%vWJ__mgE&*ih+?Re8Pg729Dt@<3c z)Af5M#-S&r@X@2Ov`!H5L3KYAT!l+W2^L~*G##B~N{2;Fc)f$4%|KW1EEz{4;B6b$a PHfa1`K9G=wjR61v{sMt& literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/KPOINTS b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/KPOINTS deleted file mode 100644 index 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-LCHARG = True -LELF = True -LHFCALC = True -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 2*0.6 -NCORE = 4 -NELM = 200 -NSW = 0 -PREC = Accurate -PRECFOCK = Fast -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_hse_band_structure/hse_static/inputs/INCAR.gz b/tests/test_data/vasp/Si_hse_band_structure/hse_static/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..f75c91c71a30b4e4a348f868013dbd23923eba04 GIT binary patch literal 233 zcmV8rK3tOH{7ilp4N90szqa-@n)!W~K zbJv(oww4Ryu;&Z1)gIgX_}l&f*j9n;Pyqk{zR7OV literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_hse_band_structure/hse_static/inputs/POSCAR b/tests/test_data/vasp/Si_hse_band_structure/hse_static/inputs/POSCAR deleted file mode 100644 index 6bcf115f94..0000000000 --- a/tests/test_data/vasp/Si_hse_band_structure/hse_static/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 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0.2 -SMASS = 0 -TEBEG = 300 -TEEND = 300 diff --git a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/INCAR.gz b/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..eede6f77619792ac4136e384e9edeb473c50ce49 GIT binary patch literal 291 zcmV+;0o?u{iwFqZ<-=tF14&LpK~exskh_w?FbqX|eFZ-NW0GaNEtFVsJoq)Xc~uMr z9Xrer`2V$?K(_KZimdnwITv2?#m^!>UROXRY~t=RJfYF@n0O7uW!Gi8F4<-@k#xyc ztQz&~$e%G^s|1?RPc;<2 zjDbRGd+~m&!r=Okv^{!Jo_-sWa@@^As+%RHisj>Y&-zBjJbw+!DKs>9dP0>9U(Y+J z(4zV`avyE{%sAkl-lFk1?yX{=`Lxdp%qIsJQaRfu15S literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POSCAR b/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POSCAR deleted file mode 100644 index 2a38f88b4f..0000000000 --- a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.3488980000000002 0.0000000000000000 1.9334870000000000 -1.1162989999999999 3.1573720000000001 1.9334870000000000 -0.0000000000000000 0.0000000000000000 3.8669750000000001 -Si -2 -direct -0.2500000000000000 0.2500000000000000 0.2500000000000000 Si -0.0000000000000000 0.0000000000000000 0.0000000000000000 Si diff --git a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POSCAR.gz b/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..faefde7f861e11fa1944cd01fe3f0a7ccad43852 GIT binary patch literal 124 zcmV-?0E7P@iwFqZ<-=tF15i&>LqSpijgB!6z#s@kcTV96h(J|1hev2TxHi3i%2G{? zgMWPCy-*tiVFW=rR88YQ4iV$DKxpE3WgwS{GMido5TsP3a6h7zxX3S%pyq5PjTY1f e3|D*Z^YsX)$=E|4*?VAt-2DLTuxSK00RRB!qBF4o literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POTCAR.spec b/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/outputs/POTCAR.spec b/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_molecular_dynamics/molecular_dynamics/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/inputs/INCAR b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/inputs/INCAR deleted file mode 100644 index 6e1fbb6731..0000000000 --- a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/inputs/INCAR +++ /dev/null @@ -1,17 +0,0 @@ -ALGO = Fast -EDIFF = 0.0001 -ENCUT = 520 -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LASPH = True -LORBIT = 11 -LCHARG = False -LREAL = Auto -LWAVE = False -MAGMOM = 2*0.6 -NELM = 100 -NSW = 99 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/inputs/INCAR.gz 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b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/inputs/INCAR b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/inputs/INCAR deleted file mode 100644 index 0ea3ed916c..0000000000 --- a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/inputs/INCAR +++ /dev/null @@ -1,17 +0,0 @@ -ALGO = Fast -EDIFF = 0.0001 -ENCUT = 520.0 -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LASPH = True -LORBIT = 11 -LREAL = Auto -LWAVE = False -LCHARG = False -MAGMOM = 2*-0.0 -NELM = 100 -NSW = 99 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/inputs/INCAR.gz b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/inputs/INCAR.gz new file mode 100644 index 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+++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.spec b/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/outputs/POTCAR.spec.gz new file mode 100644 index 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a/tests/test_data/vasp/Si_multi_md/molecular_dynamics_3/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_multi_md/molecular_dynamics_3/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_multi_md/molecular_dynamics_3/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/INCAR b/tests/test_data/vasp/Si_old_double_relax/inputs/INCAR deleted file mode 100644 index b62b854828..0000000000 --- a/tests/test_data/vasp/Si_old_double_relax/inputs/INCAR +++ /dev/null @@ -1,16 +0,0 @@ -ALGO = Fast -EDIFF = 0.0001 -ENCUT = 520 -IBRION = 2 -ICHARG = 1 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LORBIT = 11 -LREAL = Auto -LWAVE = False -MAGMOM = 2*0.6 -NELM = 100 -NSW = 99 -PREC = Accurate -SIGMA = 0.05 diff --git 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0.875000 Si -0.125000 0.125000 0.125000 Si diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/POSCAR.gz b/tests/test_data/vasp/Si_old_double_relax/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..37e79d19945b55765c2c42b01308541d61b5452f GIT binary patch literal 112 zcmV-$0FVD4iwFqZ<-=tF15i&>LqSpiU5d#Kz#t3+|E_`xESrU3*FgzM9(<$puaHAT zVqc@3sV$PS5EwBh^B^qGg0ic7xwVQVUjkT>A^NKk4*(n76R0+dw6$Yj&z@PyZ#F~E Sgf)KW4BcMJ)$2o{0002_e=leN literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR b/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR deleted file mode 100644 index d5532b9b09..0000000000 --- a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR +++ /dev/null @@ -1,49 +0,0 @@ -PAW_PBE Si 05Jan2001 - 4.00000000000000000 - parameters from PSCTR are: - VRHFIN =Si: s2p2 - LEXCH = PE - EATOM = 103.0669 eV, 7.5752 Ry - - TITEL = PAW_PBE Si 05Jan2001 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.500 partial core radius - POMASS = 28.085; ZVAL = 4.000 mass and valenz - RCORE = 1.900 outmost cutoff radius - RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) - ENMAX = 245.345; ENMIN = 184.009 eV - ICORE = 2 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 322.069 - DEXC = -.007 - RMAX = 2.944 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 1.993 radius for radial grids - QCUT = -4.246; QGAM = 8.493 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 0 .000 23 1.900 - 0 .000 23 1.900 - 1 .000 23 1.900 - 1 .000 23 1.900 - 2 .000 7 1.900 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40 - 4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16 - 1.91 1.69 1.50 1.24 1.10 .975 .812 .718 - .636 .529 .440 .388 .322 .266 .219 .180 - .148 .121 .986E-01 .804E-01 .614E-01 .504E-01 .392E-01 .328E-01 - .265E-01 .220E-01 .189E-01 .166E-01 .149E-01 .135E-01 .123E-01 .109E-01 - .977E-02 .840E-02 .707E-02 .605E-02 .488E-02 .387E-02 .290E-02 .229E-02 - .185E-02 .152E-02 .134E-02 .125E-02 .121E-02 .117E-02 .112E-02 .102E-02 - .915E-03 .776E-03 .640E-03 .524E-03 .425E-03 .369E-03 .331E-03 .310E-03 - .294E-03 .273E-03 .242E-03 .210E-03 .175E-03 .146E-03 .124E-03 .113E-03 - .105E-03 .973E-04 .879E-04 .755E-04 .633E-04 .539E-04 .478E-04 .438E-04 - .404E-04 .362E-04 .308E-04 .264E-04 .229E-04 .209E-04 .192E-04 .170E-04 - .145E-04 .126E-04 .112E-04 .103E-04 -END of PSCTR-controll parameters diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.gz b/tests/test_data/vasp/Si_old_double_relax/inputs/POTCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..7b4f901df9f67d8f632632703cc6376d32a819fe GIT binary patch literal 979 zcmV;^11$U>iwFqhCRt_x15i&?LqSpiotEEk+cpr#-~CtIV+YIx??{SLf@07THO-JX zuI;4VUIxLDU2V2xNb-v2uOCVA9IqWPV15ujy1VcFB5in{fBb#^a{Ah!%FBP4P$(o1U+QgBb<@78hnFaaH{}uX zAHpfj?(y30m1UXo 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0000000000000000000000000000000000000000..d350f69a60b016ba306a3f5426712a06ef410b34 GIT binary patch literal 223 zcmV<503iP#iwFqZ<-=tF14&LpK~exkjzNyXFbqZaJ_Q#51*S!8SeVppBc(}|q%gCr zPdbe-A*=6`(eb0< zWYX)r4TP2vm&YCKIr)^gE_kNg?oQ~c_`;_LrFF}_y=r}^Q}Gs001m4a2x;t literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_optics/optics/inputs/KPOINTS b/tests/test_data/vasp/Si_optics/optics/inputs/KPOINTS deleted file mode 100644 index 44d484384c..0000000000 --- a/tests/test_data/vasp/Si_optics/optics/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 1213 / number of atoms -0 -Gamma -8 8 8 diff --git a/tests/test_data/vasp/Si_optics/optics/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_optics/optics/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..bcd85daff90b27f9939350a2f0b603a3b7f71eff GIT binary patch literal 92 zcmV-i0HgmOiwFqZ<-=tF14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ 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a/tests/test_data/vasp/Si_optics/optics/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_optics/optics/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_optics/optics/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_optics/static/inputs/INCAR b/tests/test_data/vasp/Si_optics/static/inputs/INCAR deleted file mode 100644 index 5ec7b136a0..0000000000 --- a/tests/test_data/vasp/Si_optics/static/inputs/INCAR +++ /dev/null @@ -1,21 +0,0 @@ -ALGO = Normal -EDIFF = 1e-05 -ENAUG = 1360 -ENCUT = 680 -ISMEAR = -5 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = True -LELF = True -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 2*0.6 -NCORE = 4 -NELM = 200 -NSW = 0 -PREC = Accurate -SIGMA = 0.2 diff 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b/tests/test_data/vasp/Si_optics/static/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..fb18392ee7931177ab2acddd1cdfbb88ba707b2e GIT binary patch literal 72 zcmV-O0Jr}iiwFqZ<-=tF14~d(NlsK#01HY@FU?6TQZP}dfa2WL;tYl4)Vz|^qSO?H e#1aMf#N6COE(0zIZ30wc!UX`u<3E%)0000poE>5S literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_optics/static/inputs/POSCAR b/tests/test_data/vasp/Si_optics/static/inputs/POSCAR deleted file mode 100644 index 6bcf115f94..0000000000 --- a/tests/test_data/vasp/Si_optics/static/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 3.866975 -Si -2 -direct -0.250000 0.250000 0.250000 Si -0.000000 0.000000 0.000000 Si diff --git a/tests/test_data/vasp/Si_optics/static/inputs/POSCAR.gz b/tests/test_data/vasp/Si_optics/static/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..0e29bfb062ee5095eddd3cab789bd4e5a23fc3c2 GIT 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a/tests/test_data/vasp/Si_optics/static/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_optics/static/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_optics/static/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR deleted file mode 100644 index 2e703b1bee..0000000000 --- a/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*0.6 -NELM = 200 -NPAR = 4 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR.gz b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e83c6fa560e846996b29cc1047c8f3128c89a02b GIT binary patch literal 219 zcmV<103`n(iwFqZ<-=tF14&LpK~exskGpQeFbqX^ensX24rJ%KbYNUsCZHE&*~w}I z-ckf`n*T4=0!}8KgL^5EXtZB_uH1e89&bQj+%%%)RHy@x!(M0G?3GB}Cy|3vpfw7G z2kn?JQ>1P&zGY;Zmsq|e?3b#K zC(dh>C74KPUd18#wA9Wx&=OhH)?3lzhg$E!k;ziYAujxFx&_yrO)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWOFfdTiSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpim65>>!ypVr@1BAMij0G?nIj{#J#dY(zlz$X z62YL<$H(W{me-;XJc4tMeM~AOIrE~FnPP=E^w<_v>Us*ptm*9yY#J83o9%_QfWo6} z&-)JVf5JgYSyVI;rEh29#uf&&+N=ls#OWG6BzD}M%`pDPjcefP3Wl~&LsWu aa6k`<5x=gUNbE@l>%0IT+;KYs0{{Rv@ly)` literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/inputs/POTCAR.spec 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a/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_phonons_1/phonon_static_1_1/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/INCAR b/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/INCAR deleted file mode 100644 index 2e703b1bee..0000000000 --- a/tests/test_data/vasp/Si_phonons_2/phonon_static_1_1/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*0.6 -NELM = 200 -NPAR = 4 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff 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b/tests/test_data/vasp/Si_phonons_4/dielectric/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_phonons_4/phonon_static_1_1/inputs/INCAR b/tests/test_data/vasp/Si_phonons_4/phonon_static_1_1/inputs/INCAR deleted file mode 100644 index 2e703b1bee..0000000000 --- a/tests/test_data/vasp/Si_phonons_4/phonon_static_1_1/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 8*0.6 -NELM = 200 -NPAR = 4 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_phonons_4/phonon_static_1_1/inputs/INCAR.gz 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index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_phonons_4/static/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_phonons_4/static/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_phonons_4/static/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_1/inputs/INCAR b/tests/test_data/vasp/Si_phonons_4/tight_relax_1/inputs/INCAR deleted file mode 100644 index 2a84b44756..0000000000 --- a/tests/test_data/vasp/Si_phonons_4/tight_relax_1/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Fast -EDIFF = 1e-07 -EDIFFG = -0.001 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 2*0.6 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.2 diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_1/inputs/INCAR.gz b/tests/test_data/vasp/Si_phonons_4/tight_relax_1/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..ecd8a263b77a8266103ecc8ae90f720496ce50c3 GIT binary patch literal 214 zcmV;{04e_;iwFqZ<-=tF14&LpK~exsk39>*Fc60K`xVZD<)WZCIGpvG9wbdk)9NbH z&B^Nj_o7hUo`?74KFHayI4r8`^aMUhRjHV9g}bj=)fE^`D@G~HQgzlSz*sYJKi>v4UK(24c= QMJ(3v21VI{4KM)!0Hls5S literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_1/inputs/POSCAR b/tests/test_data/vasp/Si_phonons_4/tight_relax_1/inputs/POSCAR deleted file mode 100644 index 6bcf115f94..0000000000 --- a/tests/test_data/vasp/Si_phonons_4/tight_relax_1/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 3.866975 -Si -2 -direct -0.250000 0.250000 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a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_transmuter/inputs/INCAR b/tests/test_data/vasp/Si_transmuter/inputs/INCAR deleted file mode 100644 index 67afca57eb..0000000000 --- a/tests/test_data/vasp/Si_transmuter/inputs/INCAR +++ /dev/null @@ -1,22 +0,0 @@ -ALGO = Normal -EDIFF = 1e-05 -ENAUG = 1360 -ENCUT = 680 -ISMEAR = -5 -ISPIN = 2 -KSPACING = 0.5 -LAECHG = True -LASPH = True -LCHARG = True -LELF = True -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = False -MAGMOM = 4*0.6 -NCORE = 4 -NELM = 200 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_transmuter/inputs/INCAR.gz b/tests/test_data/vasp/Si_transmuter/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..9e7c122d1ac10c896c3c8b00c740c3019028df43 GIT binary patch literal 213 zcmV;`04o0s7Ih_r z4P%1x|Ghfk_CCF~cZa%itJBK9re`+-T~t{zvtc80Ad794v@ZlhwvkaB1*l*MJ!6w| zZj|M?gKKC|Dw|%2Z4Meq)(LT%2Uck61+qr}FOe>nY}6xSyU_WwN?o%Iv?tUYasIqO z-=d4ltvlX`QFh~d0E3lrhIv?vZ2?v~pNa>tq|@JawM|f~pMu P=I8al>PCfD8vy_S%4=gZ literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_transmuter/inputs/POSCAR b/tests/test_data/vasp/Si_transmuter/inputs/POSCAR deleted file mode 100644 index 4075d7eb9f..0000000000 --- a/tests/test_data/vasp/Si_transmuter/inputs/POSCAR +++ /dev/null @@ -1,12 +0,0 @@ -Si4 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 7.733949 -Si -4 -direct -0.250000 0.250000 0.125000 Si -0.250000 0.250000 0.625000 Si -0.000000 0.000000 0.000000 Si -0.000000 0.000000 0.500000 Si diff --git a/tests/test_data/vasp/Si_transmuter/inputs/POSCAR.gz b/tests/test_data/vasp/Si_transmuter/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..06f1492a90e8bd04c9abf5bd7d1640b7eaaacf3d GIT binary patch literal 120 zcmV-;0Ehn{iwFqZ<-=tF15i&>LqSpib&bIZfG`Y2@0p?#gr-TGW{!@a9(on`$5JGU zXiks+9;9^v!U&8kwOS1kBXr6V6>tjL(y!KfjX5UZiZ?iV%wqEdaH zgZ2V7VKvS#N_xDD@0vkr8nYFbX}}7dv|tQu=(mSDFE{~C)4GiB2ti4M+X;R70|gT0 ItPcSI0EXFAhyVZp literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POSCAR b/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POSCAR deleted file mode 100644 index 41a38bcf0c..0000000000 --- a/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 - 3.3488982826904379 0.0000000000000000 1.9334873250000004 - 1.1162994275634794 3.1573715802591895 1.9334873250000004 - 0.0000000000000000 0.0000000000000000 3.8669746500000000 -Si -2 -direct - 0.2500000000000000 0.2500000000000000 0.2500000000000000 Si - 0.0000000000000000 0.0000000000000000 0.0000000000000000 Si diff --git a/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POSCAR.gz b/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..941c25b13b3686affdb812b02e26a703f0e2b3f8 GIT binary patch literal 143 zcmV;A0C4{wiwFqZ<-=tF15i&>LqSpimCm~j0x=AL;oehZg2?a395(_`q($tn%iW0v z1qob!vVMCT4Ac=?YtltCD>>NQQFQfSxAs2 xvK3|7_rm(xTBWCZg}S{JwgC+H@qFA~SB-5|`%!1@&zBZDBRdROY|Uf=002LCKSTfk literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POTCAR.spec b/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POTCAR.spec.gz b/tests/test_data/vasp/matpes_static_flow/pbe_static/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR b/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR deleted file mode 100644 index 505b287c27..0000000000 --- a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR +++ /dev/null @@ -1,21 +0,0 @@ -ALGO = All -EDIFF = 1e-05 -ENAUG = 1360.0 -ENCUT = 680 -ISMEAR = 0 -ISPIN = 2 -KSPACING = 0.22 -LAECHG = True -LASPH = True -LCHARG = True -LMAXMIX = 6 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LWAVE = False -MAGMOM = 0.6 0.6 -METAGGA = R2scan -NELM = 200 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR.gz b/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..4027a85e3b55c758fde5cd7178957293df0590c7 GIT binary patch literal 211 zcmV;^04)C>iwFpHqF81C14&LpK~exkkFkz}FbsxwKSf{Qs*uy6E**S16QU*oCD5`W z#D;Dt<^5|j(81F8<(KUky=_j{6D|wTpQ|e7V*XM;KoNT@_Fby8Vl{ooT3!^m90(JO zVCy22hFfmYxF{{^tTlKfQ;T)aZDz}DeTb>Js+eAh#pQi0OzGleI2Ha=x N^=~ODTp1Su004zMU>N`a literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POSCAR b/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POSCAR deleted file mode 100644 index 41a38bcf0c..0000000000 --- a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 - 3.3488982826904379 0.0000000000000000 1.9334873250000004 - 1.1162994275634794 3.1573715802591895 1.9334873250000004 - 0.0000000000000000 0.0000000000000000 3.8669746500000000 -Si -2 -direct - 0.2500000000000000 0.2500000000000000 0.2500000000000000 Si - 0.0000000000000000 0.0000000000000000 0.0000000000000000 Si diff --git a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POSCAR.gz b/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..941c25b13b3686affdb812b02e26a703f0e2b3f8 GIT binary patch literal 143 zcmV;A0C4{wiwFqZ<-=tF15i&>LqSpimCm~j0x=AL;oehZg2?a395(_`q($tn%iW0v z1qob!vVMCT4Ac=?YtltCD>>NQQFQfSxAs2 xvK3|7_rm(xTBWCZg}S{JwgC+H@qFA~SB-5|`%!1@&zBZDBRdROY|Uf=002LCKSTfk literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POTCAR.spec b/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POTCAR.spec.gz b/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index e5401ac4cd..818f461688 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -7,6 +7,8 @@ import pytest from jobflow import CURRENT_JOB +from monty.io import zopen +from monty.os.path import zpath as monty_zpath from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar from pymatgen.util.coord import find_in_coord_list_pbc from pytest import MonkeyPatch @@ -26,12 +28,13 @@ _REF_PATHS: dict[str, str | Path] = {} _FAKE_RUN_VASP_KWARGS: dict[str, dict] = {} +def zpath(path : str | Path) -> Path: + return Path(monty_zpath(path)) @pytest.fixture(scope="session") def vasp_test_dir(test_dir): return test_dir / "vasp" - @pytest.fixture(scope="session") def lobster_test_dir(test_dir): return test_dir / "lobster" @@ -181,8 +184,8 @@ def fake_run_vasp( def check_incar( ref_path: Path, incar_settings: Sequence[str], incar_exclude: Sequence[str] ) -> None: - user_incar = Incar.from_file("INCAR") - ref_incar_path = ref_path / "inputs" / "INCAR" + user_incar = Incar.from_file(zpath("INCAR")) + ref_incar_path = zpath(ref_path / "inputs" / "INCAR") ref_incar = Incar.from_file(ref_incar_path) defaults = {"ISPIN": 1, "ISMEAR": 1, "SIGMA": 0.2} @@ -200,8 +203,8 @@ def check_incar( def check_kpoints(ref_path: Path): - user_kpoints_exists = Path("KPOINTS").exists() - ref_kpoints_exists = Path(ref_path / "inputs" / "KPOINTS").exists() + user_kpoints_exists = (user_kpt_path := zpath("KPOINTS")).exists() + ref_kpoints_exists = (ref_kpt_path := zpath(ref_path / "inputs" / "KPOINTS")).exists() if user_kpoints_exists and not ref_kpoints_exists: raise ValueError( @@ -214,8 +217,7 @@ def check_kpoints(ref_path: Path): "a KPOINTS file" ) if user_kpoints_exists and ref_kpoints_exists: - user_kpts = Kpoints.from_file("KPOINTS") - ref_kpt_path = ref_path / "inputs" / "KPOINTS" + user_kpts = Kpoints.from_file(user_kpt_path) ref_kpts = Kpoints.from_file(ref_kpt_path) if user_kpts.style != ref_kpts.style or user_kpts.num_kpts != ref_kpts.num_kpts: raise ValueError( @@ -225,8 +227,8 @@ def check_kpoints(ref_path: Path): ) else: # check k-spacing - user_incar = Incar.from_file("INCAR") - ref_incar_path = ref_path / "inputs" / "INCAR" + user_incar = Incar.from_file(zpath("INCAR")) + ref_incar_path = zpath(ref_path / "inputs" / "INCAR") ref_incar = Incar.from_file(ref_incar_path) user_ksp, ref_ksp = user_incar.get("KSPACING"), ref_incar.get("KSPACING") @@ -238,8 +240,11 @@ def check_kpoints(ref_path: Path): def check_poscar(ref_path: Path): - user_poscar = Poscar.from_file("POSCAR") - ref_poscar = Poscar.from_file(ref_path / "inputs" / "POSCAR") + user_poscar_path = zpath("POSCAR") + ref_poscar_path = zpath(ref_path / "inputs" / "POSCAR") + + user_poscar = Poscar.from_file(user_poscar_path) + ref_poscar = Poscar.from_file(ref_poscar_path) user_frac_coords = user_poscar.structure.frac_coords ref_frac_coords = ref_poscar.structure.frac_coords @@ -256,8 +261,6 @@ def check_poscar(ref_path: Path): or user_poscar.site_symbols != ref_poscar.site_symbols or not all(coord_match) ): - ref_poscar_path = ref_path / "inputs" / "POSCAR" - user_poscar_path = Path("POSCAR").absolute() raise ValueError( f"POSCAR files are inconsistent\n\n{ref_poscar_path!s}\n{ref_poscar}" f"\n\n{user_poscar_path!s}\n{user_poscar}" @@ -265,25 +268,21 @@ def check_poscar(ref_path: Path): def check_potcar(ref_path: Path): - if Path(ref_path / "inputs" / "POTCAR").exists(): - ref_potcar = Potcar.from_file(ref_path / "inputs" / "POTCAR").symbols - elif Path(ref_path / "inputs" / "POTCAR.spec").exists(): - ref_potcar = ( - Path(ref_path / "inputs" / "POTCAR.spec").read_text().strip().split("\n") - ) - else: - raise FileNotFoundError("no reference POTCAR or POTCAR.spec file found") - - if Path("POTCAR").exists(): - user_potcar = Potcar.from_file("POTCAR").symbols - elif Path("POTCAR.spec").exists(): - user_potcar = Path("POTCAR.spec").read_text().strip().split("\n") - else: - raise FileNotFoundError("no POTCAR or POTCAR.spec file found") - if user_potcar != ref_potcar: + potcars = {"reference": None, "user": None} + paths = {"reference": ref_path / "inputs", "user": Path(".")} + for mode, path in paths.items(): + if (potcar_path := zpath(path / "POTCAR")).exists(): + potcars[mode] = Potcar.from_file(potcar_path).symbols + elif (potcar_path := zpath(path / "POTCAR.spec")).exists(): + with zopen(potcar_path,"rt") as f: + potcars[mode] = f.read().strip().split("\n") + else: + raise FileNotFoundError(f"no {mode} POTCAR or POTCAR.spec file found") + + if potcars["reference"] != potcars["user"]: raise ValueError( - f"POTCAR files are inconsistent: {user_potcar} != {ref_potcar}" + f"POTCAR files are inconsistent: {potcars['reference']} != {potcars['user']}" ) @@ -298,8 +297,8 @@ def clear_vasp_inputs(): "vasprun.xml", "CONTCAR", ): - if Path(vasp_file).exists(): - Path(vasp_file).unlink() + if (file_path := zpath(vasp_file)).exists(): + file_path.unlink() logger.info("Cleared vasp inputs") diff --git a/tests/vasp/flows/test_defect.py b/tests/vasp/flows/test_defect.py index cb18af69c2..ff6135ac7d 100644 --- a/tests/vasp/flows/test_defect.py +++ b/tests/vasp/flows/test_defect.py @@ -43,7 +43,7 @@ def test_ccd_maker(mock_vasp, clean_dir, test_dir): mock_vasp(ref_paths, fake_run_vasp_kwargs) si_defect = Structure.from_file( - test_dir / "vasp" / "Si_config_coord" / "relax_q1" / "inputs" / "POSCAR" + test_dir / "vasp" / "Si_config_coord" / "relax_q1" / "inputs" / "POSCAR.gz" ) # generate flow @@ -88,7 +88,7 @@ def test_nonrad_maker(mock_vasp, clean_dir, test_dir, monkeypatch): mock_vasp(ref_paths, fake_run_vasp_kwargs) si_defect = Structure.from_file( - test_dir / "vasp" / "Si_config_coord" / "relax_q1" / "inputs" / "POSCAR" + test_dir / "vasp" / "Si_config_coord" / "relax_q1" / "inputs" / "POSCAR.gz" ) ccd_maker = ConfigurationCoordinateMaker(distortions=(-0.2, -0.1, 0, 0.1, 0.2)) diff --git a/tests/vasp/flows/test_eos.py b/tests/vasp/flows/test_eos.py index d8524d20df..2b879b6d65 100644 --- a/tests/vasp/flows/test_eos.py +++ b/tests/vasp/flows/test_eos.py @@ -45,7 +45,7 @@ def test_mp_eos_double_relax_maker(mock_vasp, clean_dir, vasp_test_dir): } structure = Structure.from_file( - f"{vasp_test_dir}/{ref_paths['EOS MP GGA relax 1']}/inputs/POSCAR" + f"{vasp_test_dir}/{ref_paths['EOS MP GGA relax 1']}/inputs/POSCAR.gz" ) # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings @@ -121,7 +121,7 @@ def test_mp_eos_maker( ) structure = Structure.from_file( - f"{vasp_test_dir}/{ref_paths['EOS MP GGA relax 1']}/inputs/POSCAR" + f"{vasp_test_dir}/{ref_paths['EOS MP GGA relax 1']}/inputs/POSCAR.gz" ) # cannot perform least-squares fit for four parameters with only 3 data points diff --git a/tests/vasp/flows/test_magnetism.py b/tests/vasp/flows/test_magnetism.py index b45d8ecdbc..d70848a9c5 100644 --- a/tests/vasp/flows/test_magnetism.py +++ b/tests/vasp/flows/test_magnetism.py @@ -11,7 +11,7 @@ def test_magnetic_orderings(mock_vasp, clean_dir, test_dir): structure = Structure.from_file( - test_dir / "vasp" / "MgMn2O4_magnetic" / "relax_1_3_(fm)" / "inputs" / "POSCAR" + test_dir / "vasp" / "MgMn2O4_magnetic" / "relax_1_3_(fm)" / "inputs" / "POSCAR.gz" ) ref_paths = { diff --git a/tests/vasp/flows/test_matpes.py b/tests/vasp/flows/test_matpes.py index f6b98d8eb0..bec6f47e52 100644 --- a/tests/vasp/flows/test_matpes.py +++ b/tests/vasp/flows/test_matpes.py @@ -15,7 +15,7 @@ def test_matpes_static_flow_maker(mock_vasp, clean_dir, vasp_test_dir): "MatPES GGA static": pre_relax_dir, "MatPES meta-GGA static": "matpes_static_flow/r2scan_static", } - si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR") + si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR.gz") mock_vasp(ref_paths) diff --git a/tests/vasp/flows/test_mp.py b/tests/vasp/flows/test_mp.py index 930c83cad1..ba41366b0b 100644 --- a/tests/vasp/flows/test_mp.py +++ b/tests/vasp/flows/test_mp.py @@ -52,7 +52,7 @@ def test_mp_meta_gga_double_relax_static(mock_vasp, clean_dir, vasp_test_dir): "MP meta-GGA relax 2": "Si_mp_meta_gga_relax/r2scan_relax", "MP meta-GGA static": "Si_mp_meta_gga_relax/r2scan_final_static", } - si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR") + si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR.gz") mock_vasp(ref_paths) @@ -82,7 +82,7 @@ def test_mp_gga_double_relax_static(mock_vasp, clean_dir, vasp_test_dir): "MP GGA relax 2": "Si_mp_gga_relax/GGA_Relax_2", "MP GGA static": "Si_mp_gga_relax/GGA_Static", } - si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR") + si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR.gz") mock_vasp(ref_paths) @@ -105,7 +105,7 @@ def test_mp_gga_double_relax(mock_vasp, clean_dir, vasp_test_dir): "MP GGA relax 1": pre_relax_dir, "MP GGA relax 2": "Si_mp_gga_relax/GGA_Relax_2", } - si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR") + si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR.gz") mock_vasp(ref_paths) diff --git a/tests/vasp/jobs/test_eos.py b/tests/vasp/jobs/test_eos.py index d66e494372..14342f18e2 100644 --- a/tests/vasp/jobs/test_eos.py +++ b/tests/vasp/jobs/test_eos.py @@ -35,7 +35,7 @@ def test_mp_gga_eos_relax_maker(mock_vasp, clean_dir, vasp_test_dir): mock_vasp(ref_paths, fake_run_vasp_kwargs) structure = Structure.from_file( - f"{vasp_test_dir}/{ref_paths['EOS MP GGA relax']}/inputs/POSCAR" + f"{vasp_test_dir}/{ref_paths['EOS MP GGA relax']}/inputs/POSCAR.gz" ) maker = MPGGAEosRelaxMaker() job = maker.make(structure) @@ -67,7 +67,7 @@ def test_mp_gga_eos_static_maker(mock_vasp, clean_dir, vasp_test_dir): f"mp-149-PBE-EOS_Deformation_Relax_0/outputs/POSCAR.gz" ) structure = Structure.from_file( - f"{vasp_test_dir}/Si_EOS_MP_GGA/mp-149-PBE-EOS_Static_0/inputs/POSCAR" + f"{vasp_test_dir}/Si_EOS_MP_GGA/mp-149-PBE-EOS_Static_0/inputs/POSCAR.gz" ) assert input_structure == structure diff --git a/tests/vasp/jobs/test_matpes.py b/tests/vasp/jobs/test_matpes.py index 239735f0f6..9eac17583a 100644 --- a/tests/vasp/jobs/test_matpes.py +++ b/tests/vasp/jobs/test_matpes.py @@ -88,7 +88,7 @@ def test_matpes_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): gga_job_name = "MatPES GGA static" ref_paths = {gga_job_name: "matpes_static_flow/pbe_static"} si_struct = Structure.from_file( - f"{vasp_test_dir}/matpes_static_flow/pbe_static/inputs/POSCAR" + f"{vasp_test_dir}/matpes_static_flow/pbe_static/inputs/POSCAR.gz" ) # exclude LWAVE from INCAR checking since it defaults to False in MatPesGGAStatic @@ -111,7 +111,7 @@ def test_matpes_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): # map from job name to directory containing reference input/output files ref_paths = {"MatPES meta-GGA static": "matpes_static_flow/r2scan_static"} si_struct = Structure.from_file( - f"{vasp_test_dir}/matpes_static_flow/r2scan_static/inputs/POSCAR" + f"{vasp_test_dir}/matpes_static_flow/r2scan_static/inputs/POSCAR.gz" ) mock_vasp(ref_paths) diff --git a/tests/vasp/jobs/test_mp.py b/tests/vasp/jobs/test_mp.py index 76b3097f5f..bc92fd0783 100644 --- a/tests/vasp/jobs/test_mp.py +++ b/tests/vasp/jobs/test_mp.py @@ -49,7 +49,7 @@ def test_mp_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir): "MP meta-GGA static": "Si_mp_meta_gga_relax/r2scan_final_static", } si_struct = Structure.from_file( - f"{vasp_test_dir}/Si_mp_meta_gga_relax/r2scan_final_static/inputs/POSCAR" + f"{vasp_test_dir}/Si_mp_meta_gga_relax/r2scan_final_static/inputs/POSCAR.gz" ) # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings @@ -76,7 +76,7 @@ def test_mp_meta_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): "MP meta-GGA relax": "Si_mp_meta_gga_relax/r2scan_relax", } si_struct = Structure.from_file( - f"{vasp_test_dir}/Si_mp_meta_gga_relax/r2scan_final_static/inputs/POSCAR" + f"{vasp_test_dir}/Si_mp_meta_gga_relax/r2scan_final_static/inputs/POSCAR.gz" ) # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings @@ -105,7 +105,7 @@ def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): "MP GGA relax": "Si_mp_gga_relax/GGA_Relax_1", } si_struct = Structure.from_file( - f"{vasp_test_dir}/Si_mp_gga_relax/GGA_Relax_1/inputs/POSCAR" + f"{vasp_test_dir}/Si_mp_gga_relax/GGA_Relax_1/inputs/POSCAR.gz" ) # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings From fdaecbf980e78e54bed353645aaab76ba00f613a Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 10:04:07 -0700 Subject: [PATCH 21/59] linting --- tests/vasp/conftest.py | 17 +++++++++++------ tests/vasp/flows/test_magnetism.py | 7 ++++++- 2 files changed, 17 insertions(+), 7 deletions(-) diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index 818f461688..bc528772f3 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -28,13 +28,16 @@ _REF_PATHS: dict[str, str | Path] = {} _FAKE_RUN_VASP_KWARGS: dict[str, dict] = {} -def zpath(path : str | Path) -> Path: + +def zpath(path: str | Path) -> Path: return Path(monty_zpath(path)) + @pytest.fixture(scope="session") def vasp_test_dir(test_dir): return test_dir / "vasp" + @pytest.fixture(scope="session") def lobster_test_dir(test_dir): return test_dir / "lobster" @@ -204,7 +207,9 @@ def check_incar( def check_kpoints(ref_path: Path): user_kpoints_exists = (user_kpt_path := zpath("KPOINTS")).exists() - ref_kpoints_exists = (ref_kpt_path := zpath(ref_path / "inputs" / "KPOINTS")).exists() + ref_kpoints_exists = ( + ref_kpt_path := zpath(ref_path / "inputs" / "KPOINTS") + ).exists() if user_kpoints_exists and not ref_kpoints_exists: raise ValueError( @@ -242,7 +247,7 @@ def check_kpoints(ref_path: Path): def check_poscar(ref_path: Path): user_poscar_path = zpath("POSCAR") ref_poscar_path = zpath(ref_path / "inputs" / "POSCAR") - + user_poscar = Poscar.from_file(user_poscar_path) ref_poscar = Poscar.from_file(ref_poscar_path) @@ -268,21 +273,21 @@ def check_poscar(ref_path: Path): def check_potcar(ref_path: Path): - potcars = {"reference": None, "user": None} paths = {"reference": ref_path / "inputs", "user": Path(".")} for mode, path in paths.items(): if (potcar_path := zpath(path / "POTCAR")).exists(): potcars[mode] = Potcar.from_file(potcar_path).symbols elif (potcar_path := zpath(path / "POTCAR.spec")).exists(): - with zopen(potcar_path,"rt") as f: + with zopen(potcar_path, "rt") as f: potcars[mode] = f.read().strip().split("\n") else: raise FileNotFoundError(f"no {mode} POTCAR or POTCAR.spec file found") if potcars["reference"] != potcars["user"]: raise ValueError( - f"POTCAR files are inconsistent: {potcars['reference']} != {potcars['user']}" + "POTCAR files are inconsistent: " + f"{potcars['reference']} != {potcars['user']}" ) diff --git a/tests/vasp/flows/test_magnetism.py b/tests/vasp/flows/test_magnetism.py index d70848a9c5..a44e8ee0c2 100644 --- a/tests/vasp/flows/test_magnetism.py +++ b/tests/vasp/flows/test_magnetism.py @@ -11,7 +11,12 @@ def test_magnetic_orderings(mock_vasp, clean_dir, test_dir): structure = Structure.from_file( - test_dir / "vasp" / "MgMn2O4_magnetic" / "relax_1_3_(fm)" / "inputs" / "POSCAR.gz" + test_dir + / "vasp" + / "MgMn2O4_magnetic" + / "relax_1_3_(fm)" + / "inputs" + / "POSCAR.gz" ) ref_paths = { From 59318f04df4f3dc7aed76f409ee5acc60809255d Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 10:43:31 -0700 Subject: [PATCH 22/59] slightly refactor MP sets --- src/atomate2/vasp/sets/mp.py | 74 +++--------------------------------- 1 file changed, 5 insertions(+), 69 deletions(-) diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index 1328d56b54..debb251b48 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -11,7 +11,7 @@ from dataclasses import dataclass, field from pymatgen.io.vasp import Kpoints -from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet +from pymatgen.io.vasp.sets import MPRelaxSet, MPStaticSet, MPScanRelaxSet, MPScanStaticSet from atomate2.vasp.sets.core import RelaxSetGenerator, StaticSetGenerator @@ -41,83 +41,18 @@ class MPGGARelaxSetGenerator(RelaxSetGenerator): class MPGGAStaticSetGenerator(StaticSetGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: MPRelaxSet.CONFIG) + config_dict: dict = field(default_factory=lambda: MPStaticSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False bandgap_tol: float = None inherit_incar: bool | None = False - reciprocal_density: int = 100 small_gap_multiply: tuple[float, float] | None = None - @property - def incar_updates(self) -> dict: - """Get updates to the INCAR for this calculation type. - - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns - ------- - dict - A dictionary of updates to apply. - """ - return { - "ALGO": "FAST", - "NSW": 0, - "LCHARG": True, - "LWAVE": False, - "LREAL": False, - "ISMEAR": -5, - } - - @property - def kpoints_updates(self) -> dict | Kpoints: - """Updates to the kpoints configuration for this calculation type. - - This function is adapted from pymatgen.io.vasp.sets.MPStaticSet. - Thanks to @Andrew-S-Rosen for finding this discrepancy in issue 844: - https://github.com/materialsproject/atomate2/issues/844 - """ - factor = 1.0 - if ( - self.bandgap is not None - and self.small_gap_multiply - and self.bandgap <= self.small_gap_multiply[0] - ): - factor = self.small_gap_multiply[1] - - # prefer to use k-point scheme from previous run - if ( - self.prev_kpoints - and isinstance(self.prev_kpoints, Kpoints) - and self.prev_kpoints.style == Kpoints.supported_modes.Monkhorst - ): - kpoints = Kpoints.automatic_density_by_vol( - self.structure, - int(self.reciprocal_density * factor), - self.force_gamma, - ) - k_div = [kp + 1 if kp % 2 == 1 else kp for kp in kpoints.kpts[0]] - return Kpoints.monkhorst_automatic(k_div) - - return {"reciprocal_density": self.reciprocal_density * factor} - - @dataclass class MPMetaGGAStaticSetGenerator(StaticSetGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) + config_dict: dict = field(default_factory=lambda: MPScanStaticSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = True bandgap_tol: float = 1e-4 @@ -139,6 +74,7 @@ def incar_updates(self) -> dict: "LCHARG": True, "LWAVE": False, "LREAL": False, + "LELF": False, # prevents KPAR > 1 "ISMEAR": -5, } @@ -172,4 +108,4 @@ def incar_updates(self) -> dict: A dictionary of updates to apply. """ # unset GGA, shouldn't be set anyway but doesn't hurt to be sure - return {"LCHARG": True, "LWAVE": True, "GGA": None} + return {"LCHARG": True, "LWAVE": True, "GGA": None, "LELF": False} From a6af306088b7598ca9d968fc60552406810e692d Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 10:43:51 -0700 Subject: [PATCH 23/59] precommit --- src/atomate2/vasp/sets/mp.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index debb251b48..a6964cdc77 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -10,8 +10,12 @@ from dataclasses import dataclass, field -from pymatgen.io.vasp import Kpoints -from pymatgen.io.vasp.sets import MPRelaxSet, MPStaticSet, MPScanRelaxSet, MPScanStaticSet +from pymatgen.io.vasp.sets import ( + MPRelaxSet, + MPScanRelaxSet, + MPScanStaticSet, + MPStaticSet, +) from atomate2.vasp.sets.core import RelaxSetGenerator, StaticSetGenerator @@ -48,6 +52,7 @@ class MPGGAStaticSetGenerator(StaticSetGenerator): inherit_incar: bool | None = False small_gap_multiply: tuple[float, float] | None = None + @dataclass class MPMetaGGAStaticSetGenerator(StaticSetGenerator): """Class to generate MP-compatible VASP GGA static input sets.""" @@ -74,7 +79,7 @@ def incar_updates(self) -> dict: "LCHARG": True, "LWAVE": False, "LREAL": False, - "LELF": False, # prevents KPAR > 1 + "LELF": False, # prevents KPAR > 1 "ISMEAR": -5, } From b86f4f125e6650ff6b9d2d01d25a0cbc68d13d35 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 12:11:47 -0700 Subject: [PATCH 24/59] slight matpes modification --- src/atomate2/vasp/sets/base.py | 3 ++- tests/vasp/sets/test_matpes.py | 2 -- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 23cdf4560c..140daff755 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -103,10 +103,11 @@ class VaspInputGenerator(VaspInputSet): Curtarolo) for monoclinic. Defaults True. validate_magmom (bool): Ensure that the missing magmom values are filled in with the VASP default value of 1.0. - inherit_incar (bool): Whether to inherit INCAR settings from previous + inherit_incar (bool or list[str]): Whether to inherit INCAR settings from previous calculation. This might be useful to port Custodian fixes to child jobs but can also be dangerous e.g. when switching from GGA to meta-GGA or relax to static jobs. Defaults to True. + Can also be a list of strings to specify which parameters are inherited. auto_kspacing (bool): If true, determines the value of KSPACING from the bandgap of a previous calculation. auto_ismear (bool): If true, the values for ISMEAR and SIGMA will be set diff --git a/tests/vasp/sets/test_matpes.py b/tests/vasp/sets/test_matpes.py index 5acd05776a..7e70e2934c 100644 --- a/tests/vasp/sets/test_matpes.py +++ b/tests/vasp/sets/test_matpes.py @@ -42,9 +42,7 @@ def test_matpes_sets(set_generator: VaspInputGenerator) -> None: assert matpes_set.inherit_incar is False assert matpes_set.auto_ismear is False assert matpes_set.auto_kspacing is False - assert matpes_set.force_gamma is True assert matpes_set.auto_lreal is False - assert matpes_set.auto_metal_kpoints is True assert matpes_set.sort_structure is True assert matpes_set.sym_prec == 0.1 assert matpes_set.use_structure_charge is False From 23367323f2c4d1f57bd1b682d1a0002ac558d828 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 12:13:00 -0700 Subject: [PATCH 25/59] precommit --- src/atomate2/vasp/sets/base.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 140daff755..4355275de4 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -103,10 +103,11 @@ class VaspInputGenerator(VaspInputSet): Curtarolo) for monoclinic. Defaults True. validate_magmom (bool): Ensure that the missing magmom values are filled in with the VASP default value of 1.0. - inherit_incar (bool or list[str]): Whether to inherit INCAR settings from previous - calculation. This might be useful to port Custodian fixes to child jobs but - can also be dangerous e.g. when switching from GGA to meta-GGA or relax to - static jobs. Defaults to True. + inherit_incar (bool or list[str]): Whether to inherit INCAR settings + from a previous calculation. This might be useful to port Custodian + fixes to child jobs but can also be dangerous, e.g., when switching + from GGA to meta-GGA or relax to static jobs. + Defaults to True. Can also be a list of strings to specify which parameters are inherited. auto_kspacing (bool): If true, determines the value of KSPACING from the bandgap of a previous calculation. From 45f16679337c715f1c734f9f18fabcaa1c00d735 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 12:22:09 -0700 Subject: [PATCH 26/59] revert gh workflow dependency install --- .github/workflows/testing.yml | 7 +++---- pyproject.toml | 2 +- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 38662e2a1f..2f1e31a4f6 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -61,16 +61,15 @@ jobs: python -m pip install --upgrade pip mkdir -p ~/.abinit/pseudos cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos - pip install git+https://github.com/materialsproject/pymatgen # ase needed to get FrechetCellFilter used by ML force fields pip install git+https://gitlab.com/ase/ase pip install .[strict,tests,abinit] pip install torch-runstats pip install --no-deps nequip==0.5.6 - #- name: Install pymatgen from master if triggered by pymatgen repo dispatch - # if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' - # run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' + - name: Install pymatgen from master if triggered by pymatgen repo dispatch + if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger' + run: pip install --upgrade 'git+https://github.com/materialsproject/pymatgen@${{ github.event.client_payload.pymatgen_ref }}' - name: Test env: diff --git a/pyproject.toml b/pyproject.toml index 4cbb2573d2..807c515df4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,7 +34,7 @@ dependencies = [ "numpy", "pydantic-settings>=2.0.3", "pydantic>=2.0.1", - "pymatgen>=2024.4.13", + "pymatgen>=2024.5.31", ] [project.optional-dependencies] From 895c92f26a70f1324e60e6c8627b0369632ef429 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 12:37:45 -0700 Subject: [PATCH 27/59] update changelog --- CHANGELOG.md | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index ccea4304b9..594221d75f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,14 @@ # Change log +## v0.0.15 + +## New Features 🎉 +* Transition VASP calculations to use input sets defined in pymatgen by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854 + +### Bug Fixes 🐛 +* Increase k-point density for MP GGA static calculations to close issue https://github.com/materialsproject/atomate2/issues/844 by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854 +* Adds missing MAGMOMs for MatPES jobs by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/854 + ## v0.0.14 ### New Features 🎉 From a1faf6fde34dd4345fdcec738bc91e81160393a5 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 31 May 2024 12:40:55 -0700 Subject: [PATCH 28/59] fix pymatgen pip version install for strict --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 807c515df4..48f213cf1f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -99,7 +99,7 @@ strict = [ "pydantic-settings==2.2.1", "pydantic==2.7.1", "pymatgen-analysis-defects==2024.5.11", - "pymatgen==2024.5.1", + "pymatgen==2024.5.31", "python-ulid==2.6.0", "quippy-ase==0.9.14", "seekpath==2.1.0", From 4303f06be64118665b35cec9bb3b9706e915bfa1 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Wed, 5 Jun 2024 13:28:38 -0400 Subject: [PATCH 29/59] bump pymatgen to v2024.6.4 --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index d47311fe60..2d56007d78 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,7 +34,7 @@ dependencies = [ "numpy", "pydantic-settings>=2.0.3", "pydantic>=2.0.1", - "pymatgen>=2024.5.31", + "pymatgen>=2024.6.4", ] [project.optional-dependencies] @@ -99,7 +99,7 @@ strict = [ "pydantic-settings==2.2.1", "pydantic==2.7.2", "pymatgen-analysis-defects==2024.5.11", - "pymatgen==2024.5.31", + "pymatgen==2024.6.4", "python-ulid==2.6.0", "quippy-ase==0.9.14", "seekpath==2.1.0", From 5b10796170366a9accec001bb6eff9e76aba94d4 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 5 Jun 2024 11:18:27 -0700 Subject: [PATCH 30/59] refactor MP and MatPES VASP input sets to inherit directly from pymatgen equivalents --- src/atomate2/vasp/sets/matpes.py | 19 +++++++++-------- src/atomate2/vasp/sets/mp.py | 35 ++++++++++++++------------------ tests/vasp/conftest.py | 5 +++-- tests/vasp/jobs/test_mp.py | 2 +- tests/vasp/sets/test_matpes.py | 4 +++- tests/vasp/sets/test_mp.py | 4 ++-- 6 files changed, 35 insertions(+), 34 deletions(-) diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index bc55ec32e1..7b3a3bf9ca 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -6,25 +6,28 @@ from __future__ import annotations -from dataclasses import dataclass, field +from dataclasses import dataclass from pymatgen.io.vasp.sets import MatPESStaticSet -from atomate2.vasp.sets.base import VaspInputGenerator - +from typing import TYPE_CHECKING +if TYPE_CHECKING: + from typing import Literal @dataclass -class MatPesGGAStaticSetGenerator(VaspInputGenerator): +class MatPesGGAStaticSetGenerator(MatPESStaticSet): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: MatPESStaticSet.CONFIG) + xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "PBE" auto_ismear: bool = False auto_kspacing: bool = False - @dataclass -class MatPesMetaGGAStaticSetGenerator(MatPesGGAStaticSetGenerator): +class MatPesMetaGGAStaticSetGenerator(MatPESStaticSet): """Class to generate MP-compatible VASP meta-GGA static input sets.""" + xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "R2SCAN" + auto_ismear: bool = False + auto_kspacing: bool = False @property def incar_updates(self) -> dict: @@ -35,4 +38,4 @@ def incar_updates(self) -> dict: dict A dictionary of updates to apply. """ - return {"METAGGA": "R2SCAN", "ALGO": "ALL", "GGA": None} # unset GGA + return {"METAGGA": "R2SCAN", "ALGO": "ALL", "GGA": None} # unset GGA \ No newline at end of file diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index a6964cdc77..8fd7ca74a1 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -8,20 +8,17 @@ from __future__ import annotations -from dataclasses import dataclass, field +from dataclasses import dataclass from pymatgen.io.vasp.sets import ( MPRelaxSet, + MPStaticSet, MPScanRelaxSet, MPScanStaticSet, - MPStaticSet, ) -from atomate2.vasp.sets.core import RelaxSetGenerator, StaticSetGenerator - - @dataclass -class MPGGARelaxSetGenerator(RelaxSetGenerator): +class MPGGARelaxSetGenerator(MPRelaxSet): """Class to generate MP-compatible VASP GGA relaxation input sets. reciprocal_density (int): For static calculations, we usually set the @@ -34,30 +31,29 @@ class MPGGARelaxSetGenerator(RelaxSetGenerator): **kwargs: kwargs supported by RelaxSetGenerator. """ - config_dict: dict = field(default_factory=lambda: MPRelaxSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False inherit_incar: bool | None = False bandgap_tol: float = None - + force_gamma : bool = True + auto_metal_kpoints : bool = True @dataclass -class MPGGAStaticSetGenerator(StaticSetGenerator): +class MPGGAStaticSetGenerator(MPStaticSet): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: MPStaticSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = False bandgap_tol: float = None inherit_incar: bool | None = False - small_gap_multiply: tuple[float, float] | None = None + force_gamma : bool = True + auto_metal_kpoints : bool = True @dataclass -class MPMetaGGAStaticSetGenerator(StaticSetGenerator): +class MPMetaGGAStaticSetGenerator(MPScanStaticSet): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: MPScanStaticSet.CONFIG) auto_ismear: bool = False auto_kspacing: bool = True bandgap_tol: float = 1e-4 @@ -72,20 +68,20 @@ def incar_updates(self) -> dict: dict A dictionary of updates to apply. """ - return { + updates = super().incar_updates + updates.update({ "ALGO": "FAST", "GGA": None, # unset GGA, shouldn't be set anyway but best be sure - "NSW": 0, "LCHARG": True, "LWAVE": False, - "LREAL": False, + "LVHAR": None, # this is not needed "LELF": False, # prevents KPAR > 1 - "ISMEAR": -5, - } + }) + return updates @dataclass -class MPMetaGGARelaxSetGenerator(RelaxSetGenerator): +class MPMetaGGARelaxSetGenerator(MPScanRelaxSet): """Class to generate MP-compatible VASP metaGGA relaxation input sets. Parameters @@ -97,7 +93,6 @@ class MPMetaGGARelaxSetGenerator(RelaxSetGenerator): otherwise it will increase with bandgap up to a max of 0.44. """ - config_dict: dict = field(default_factory=lambda: MPScanRelaxSet.CONFIG) bandgap_tol: float = 1e-4 auto_ismear: bool = False auto_kspacing: bool = True diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index bc528772f3..4463e625eb 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -17,6 +17,7 @@ import atomate2.vasp.jobs.defect import atomate2.vasp.run from atomate2.vasp.sets.base import VaspInputGenerator +from pymatgen.io.vasp.sets import VaspInputSet if TYPE_CHECKING: from collections.abc import Generator, Sequence @@ -114,8 +115,8 @@ def mock_nelect(*_, **__): monkeypatch.setattr(atomate2.vasp.run, "run_vasp", mock_run_vasp) monkeypatch.setattr(atomate2.vasp.jobs.base, "run_vasp", mock_run_vasp) monkeypatch.setattr(atomate2.vasp.jobs.defect, "run_vasp", mock_run_vasp) - monkeypatch.setattr(VaspInputGenerator, "get_input_set", mock_get_input_set) - monkeypatch.setattr(VaspInputGenerator, "nelect", mock_nelect) + monkeypatch.setattr(VaspInputSet, "get_input_set", mock_get_input_set) + monkeypatch.setattr(VaspInputSet, "nelect", mock_nelect) def _run(ref_paths, fake_run_vasp_kwargs=None): _REF_PATHS.update(ref_paths) diff --git a/tests/vasp/jobs/test_mp.py b/tests/vasp/jobs/test_mp.py index bc92fd0783..59b4b87329 100644 --- a/tests/vasp/jobs/test_mp.py +++ b/tests/vasp/jobs/test_mp.py @@ -110,7 +110,7 @@ def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings fake_run_vasp_kwargs = { - key: {"incar_settings": ["LWAVE", "LCHARG"]} for key in ref_paths + key: {"incar_settings": ["LWAVE"]} for key in ref_paths } mock_vasp(ref_paths, fake_run_vasp_kwargs) diff --git a/tests/vasp/sets/test_matpes.py b/tests/vasp/sets/test_matpes.py index 7e70e2934c..747aaa7492 100644 --- a/tests/vasp/sets/test_matpes.py +++ b/tests/vasp/sets/test_matpes.py @@ -8,6 +8,7 @@ MatPesMetaGGAStaticSetGenerator, ) +from pymatgen.io.vasp.sets import MatPESStaticSet @pytest.mark.parametrize( "set_generator", @@ -39,7 +40,8 @@ def test_matpes_sets(set_generator: VaspInputGenerator) -> None: "vdw", } assert matpes_set.potcar_functional == "PBE_64" - assert matpes_set.inherit_incar is False + assert isinstance(matpes_set.inherit_incar,(list,tuple)) + assert set(matpes_set.inherit_incar) == set(MatPESStaticSet.inherit_incar) assert matpes_set.auto_ismear is False assert matpes_set.auto_kspacing is False assert matpes_set.auto_lreal is False diff --git a/tests/vasp/sets/test_mp.py b/tests/vasp/sets/test_mp.py index 7dbae82ceb..bdc9d411ed 100644 --- a/tests/vasp/sets/test_mp.py +++ b/tests/vasp/sets/test_mp.py @@ -53,9 +53,9 @@ def test_mp_sets(set_generator: VaspInputGenerator) -> None: assert mp_set.inherit_incar is False assert mp_set.auto_ismear is False assert mp_set.auto_kspacing is ("Meta" in set_generator.__name__) - assert mp_set.force_gamma is True assert mp_set.auto_lreal is False - assert mp_set.auto_metal_kpoints is True + assert mp_set.auto_metal_kpoints is ("Meta" not in set_generator.__name__) + assert mp_set.force_gamma is ("Meta" not in set_generator.__name__) assert mp_set.sort_structure is True assert mp_set.sym_prec == 0.1 assert mp_set.use_structure_charge is False From 7476f8a3f7bd77a8009255fe134f5340810ec201 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 5 Jun 2024 11:18:40 -0700 Subject: [PATCH 31/59] linting --- src/atomate2/vasp/sets/matpes.py | 7 +++++-- src/atomate2/vasp/sets/mp.py | 30 +++++++++++++++++------------- tests/vasp/conftest.py | 2 +- tests/vasp/jobs/test_mp.py | 4 +--- tests/vasp/sets/test_matpes.py | 4 ++-- 5 files changed, 26 insertions(+), 21 deletions(-) diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index 7b3a3bf9ca..3cb160f1a8 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -7,13 +7,14 @@ from __future__ import annotations from dataclasses import dataclass +from typing import TYPE_CHECKING from pymatgen.io.vasp.sets import MatPESStaticSet -from typing import TYPE_CHECKING if TYPE_CHECKING: from typing import Literal + @dataclass class MatPesGGAStaticSetGenerator(MatPESStaticSet): """Class to generate MP-compatible VASP GGA static input sets.""" @@ -22,9 +23,11 @@ class MatPesGGAStaticSetGenerator(MatPESStaticSet): auto_ismear: bool = False auto_kspacing: bool = False + @dataclass class MatPesMetaGGAStaticSetGenerator(MatPESStaticSet): """Class to generate MP-compatible VASP meta-GGA static input sets.""" + xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "R2SCAN" auto_ismear: bool = False auto_kspacing: bool = False @@ -38,4 +41,4 @@ def incar_updates(self) -> dict: dict A dictionary of updates to apply. """ - return {"METAGGA": "R2SCAN", "ALGO": "ALL", "GGA": None} # unset GGA \ No newline at end of file + return {"METAGGA": "R2SCAN", "ALGO": "ALL", "GGA": None} # unset GGA diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index 8fd7ca74a1..06b58b5818 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -12,11 +12,12 @@ from pymatgen.io.vasp.sets import ( MPRelaxSet, - MPStaticSet, MPScanRelaxSet, MPScanStaticSet, + MPStaticSet, ) + @dataclass class MPGGARelaxSetGenerator(MPRelaxSet): """Class to generate MP-compatible VASP GGA relaxation input sets. @@ -35,8 +36,9 @@ class MPGGARelaxSetGenerator(MPRelaxSet): auto_kspacing: bool = False inherit_incar: bool | None = False bandgap_tol: float = None - force_gamma : bool = True - auto_metal_kpoints : bool = True + force_gamma: bool = True + auto_metal_kpoints: bool = True + @dataclass class MPGGAStaticSetGenerator(MPStaticSet): @@ -46,8 +48,8 @@ class MPGGAStaticSetGenerator(MPStaticSet): auto_kspacing: bool = False bandgap_tol: float = None inherit_incar: bool | None = False - force_gamma : bool = True - auto_metal_kpoints : bool = True + force_gamma: bool = True + auto_metal_kpoints: bool = True @dataclass @@ -69,14 +71,16 @@ def incar_updates(self) -> dict: A dictionary of updates to apply. """ updates = super().incar_updates - updates.update({ - "ALGO": "FAST", - "GGA": None, # unset GGA, shouldn't be set anyway but best be sure - "LCHARG": True, - "LWAVE": False, - "LVHAR": None, # this is not needed - "LELF": False, # prevents KPAR > 1 - }) + updates.update( + { + "ALGO": "FAST", + "GGA": None, # unset GGA, shouldn't be set anyway but best be sure + "LCHARG": True, + "LWAVE": False, + "LVHAR": None, # this is not needed + "LELF": False, # prevents KPAR > 1 + } + ) return updates diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index 4463e625eb..0730743fc6 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -10,6 +10,7 @@ from monty.io import zopen from monty.os.path import zpath as monty_zpath from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar +from pymatgen.io.vasp.sets import VaspInputSet from pymatgen.util.coord import find_in_coord_list_pbc from pytest import MonkeyPatch @@ -17,7 +18,6 @@ import atomate2.vasp.jobs.defect import atomate2.vasp.run from atomate2.vasp.sets.base import VaspInputGenerator -from pymatgen.io.vasp.sets import VaspInputSet if TYPE_CHECKING: from collections.abc import Generator, Sequence diff --git a/tests/vasp/jobs/test_mp.py b/tests/vasp/jobs/test_mp.py index 59b4b87329..e93708ac68 100644 --- a/tests/vasp/jobs/test_mp.py +++ b/tests/vasp/jobs/test_mp.py @@ -109,9 +109,7 @@ def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir): ) # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings - fake_run_vasp_kwargs = { - key: {"incar_settings": ["LWAVE"]} for key in ref_paths - } + fake_run_vasp_kwargs = {key: {"incar_settings": ["LWAVE"]} for key in ref_paths} mock_vasp(ref_paths, fake_run_vasp_kwargs) diff --git a/tests/vasp/sets/test_matpes.py b/tests/vasp/sets/test_matpes.py index 747aaa7492..02b2d917ae 100644 --- a/tests/vasp/sets/test_matpes.py +++ b/tests/vasp/sets/test_matpes.py @@ -1,6 +1,7 @@ """Confirm with @janosh before changing any of the expected values below.""" import pytest +from pymatgen.io.vasp.sets import MatPESStaticSet from atomate2.vasp.sets.base import VaspInputGenerator from atomate2.vasp.sets.matpes import ( @@ -8,7 +9,6 @@ MatPesMetaGGAStaticSetGenerator, ) -from pymatgen.io.vasp.sets import MatPESStaticSet @pytest.mark.parametrize( "set_generator", @@ -40,7 +40,7 @@ def test_matpes_sets(set_generator: VaspInputGenerator) -> None: "vdw", } assert matpes_set.potcar_functional == "PBE_64" - assert isinstance(matpes_set.inherit_incar,(list,tuple)) + assert isinstance(matpes_set.inherit_incar, (list, tuple)) assert set(matpes_set.inherit_incar) == set(MatPESStaticSet.inherit_incar) assert matpes_set.auto_ismear is False assert matpes_set.auto_kspacing is False From 5fe41c87cbeafc16fd3fa2658a8e5bc6fca9b737 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 5 Jun 2024 11:20:46 -0700 Subject: [PATCH 32/59] further cleanup matpes r2scan set --- src/atomate2/vasp/sets/matpes.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/vasp/sets/matpes.py b/src/atomate2/vasp/sets/matpes.py index 3cb160f1a8..78d04835f2 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -41,4 +41,4 @@ def incar_updates(self) -> dict: dict A dictionary of updates to apply. """ - return {"METAGGA": "R2SCAN", "ALGO": "ALL", "GGA": None} # unset GGA + return {"GGA": None} # unset GGA From 172239b4ca4c2dfeee92eb2284152b392825c993 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 5 Jun 2024 11:25:34 -0700 Subject: [PATCH 33/59] change ase to use most recent pypi release --- .github/workflows/testing.yml | 5 ----- pyproject.toml | 6 ++---- 2 files changed, 2 insertions(+), 9 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 2f1e31a4f6..8720d97fe1 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -61,9 +61,6 @@ jobs: python -m pip install --upgrade pip mkdir -p ~/.abinit/pseudos cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos - # ase needed to get FrechetCellFilter used by ML force fields - pip install git+https://gitlab.com/ase/ase - pip install .[strict,tests,abinit] pip install torch-runstats pip install --no-deps nequip==0.5.6 @@ -97,8 +94,6 @@ jobs: - name: Install dependencies run: | python -m pip install --upgrade pip - # ase needed to get FrechetCellFilter used by ML force fields - pip install git+https://gitlab.com/ase/ase pip install .[strict,docs] - name: Build diff --git a/pyproject.toml b/pyproject.toml index 2d56007d78..8b9ceacf6d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -50,7 +50,7 @@ defects = [ "python-ulid", ] forcefields = [ - "ase>=3.22.1", + "ase>=3.23.0", "chgnet>=0.2.2", "mace-torch>=0.3.3", "matgl>=1.1.1", @@ -78,9 +78,7 @@ tests = [ ] strict = [ "PyYAML==6.0.1", - # must use >= for ase to not uninstall main branch install in CI - # last known working commit: https://gitlab.com/ase/ase@2bab58f4e - "ase>=3.22.1", + "ase==3.23.0", "cclib==1.8.1", "chgnet==0.3.5", "click==8.1.7", From 734e17016e69b349afc36c8b766fe6a3626a7062 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Wed, 5 Jun 2024 11:29:12 -0700 Subject: [PATCH 34/59] add missing pip install line --- .github/workflows/testing.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 8720d97fe1..d7b26e60c6 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -61,6 +61,7 @@ jobs: python -m pip install --upgrade pip mkdir -p ~/.abinit/pseudos cp -r tests/test_data/abinit/pseudos/ONCVPSP-PBE-SR-PDv0.4 ~/.abinit/pseudos + pip install .[strict,tests,abinit] pip install torch-runstats pip install --no-deps nequip==0.5.6 From 0c31ccd60dd6672a450bf6304c6a8fa751af65f3 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Mon, 24 Jun 2024 15:12:06 -0700 Subject: [PATCH 35/59] revert lobster vis potcar changes --- src/atomate2/vasp/jobs/lobster.py | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/src/atomate2/vasp/jobs/lobster.py b/src/atomate2/vasp/jobs/lobster.py index 3061742104..b6634ae1b6 100644 --- a/src/atomate2/vasp/jobs/lobster.py +++ b/src/atomate2/vasp/jobs/lobster.py @@ -103,14 +103,12 @@ def get_basis_infos( """ # this logic enables handling of a flow or a simple maker try: - potcar_symbols = vasp_maker.static_maker.input_set_generator._get_potcar( # noqa: SLF001 - structure=structure, potcar_spec=True - ) - + vis = vasp_maker.static_maker.input_set_generator except AttributeError: - potcar_symbols = vasp_maker.input_set_generator._get_potcar( # noqa: SLF001 - structure=structure, potcar_spec=True - ) + vis = vasp_maker.input_set_generator + + vis.structure = structure + potcar_symbols = vis.potcar_symbols # get data from LobsterInput list_basis_dict = Lobsterin.get_all_possible_basis_functions( From a2f627dcb564b8a00dc3cba9e223a6739ba5ab30 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Mon, 24 Jun 2024 15:20:43 -0700 Subject: [PATCH 36/59] remove version conflict --- pyproject.toml | 1 - 1 file changed, 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index f1a816944c..cc8f8d18af 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -99,7 +99,6 @@ strict = [ "pymatgen-analysis-defects==2024.5.11", "pymatgen==2024.6.4", "python-ulid==2.6.0", - "pymatgen==2024.6.10", "python-ulid==2.7.0", "quippy-ase==0.9.14", "seekpath==2.1.0", From 5403bab3a2833e2d550fd007ce6ac5b0ec02eb8c Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Mon, 24 Jun 2024 15:21:56 -0700 Subject: [PATCH 37/59] remove version conflict --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index cc8f8d18af..bf0c93b18d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -97,7 +97,7 @@ strict = [ "pydantic-settings==2.3.3", "pydantic==2.7.4", "pymatgen-analysis-defects==2024.5.11", - "pymatgen==2024.6.4", + "pymatgen==2024.6.10", "python-ulid==2.6.0", "python-ulid==2.7.0", "quippy-ase==0.9.14", From a49973873c2fd2be5c75a2efa368704e477ed4d4 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Mon, 24 Jun 2024 15:27:08 -0700 Subject: [PATCH 38/59] remove version conflict --- pyproject.toml | 1 - 1 file changed, 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index bf0c93b18d..5589a7b519 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -98,7 +98,6 @@ strict = [ "pydantic==2.7.4", "pymatgen-analysis-defects==2024.5.11", "pymatgen==2024.6.10", - "python-ulid==2.6.0", "python-ulid==2.7.0", "quippy-ase==0.9.14", "seekpath==2.1.0", From 2a6f8cf2cc5e640d8377ff6c836efeee720b06c5 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Jul 2024 13:57:53 -0700 Subject: [PATCH 39/59] replace lobster sets with pymatgen equivalents --- src/atomate2/vasp/flows/mp.py | 19 ++--------- src/atomate2/vasp/jobs/lobster.py | 17 ++-------- src/atomate2/vasp/sets/core.py | 55 +++++++++++++++++++++++++++++++ 3 files changed, 59 insertions(+), 32 deletions(-) diff --git a/src/atomate2/vasp/flows/mp.py b/src/atomate2/vasp/flows/mp.py index c56d94be49..0316aff1b0 100644 --- a/src/atomate2/vasp/flows/mp.py +++ b/src/atomate2/vasp/flows/mp.py @@ -13,6 +13,7 @@ from typing import TYPE_CHECKING from jobflow import Flow, Maker +from pymatgen.io.vasp.sets import LobsterSet from atomate2.lobster.jobs import LobsterMaker from atomate2.vasp.flows.core import DoubleRelaxMaker @@ -234,23 +235,7 @@ class MPVaspLobsterMaker(VaspLobsterMaker): name: str = "lobster" relax_maker: BaseVaspMaker | None = field(default_factory=MPGGADoubleRelaxMaker) lobster_static_maker: BaseVaspMaker = field( - default_factory=lambda: MPGGAStaticMaker( - input_set_generator=MPGGAStaticSetGenerator( - user_potcar_functional="PBE_54", - user_potcar_settings={"W": "W_sv"}, - user_kpoints_settings={"reciprocal_density": 310}, - user_incar_settings={ - "EDIFF": 1e-6, - "NSW": 0, - "LWAVE": True, - "ISYM": 0, - "IBRION": -1, - "ISMEAR": -5, - "LORBIT": 11, - "ALGO": "Normal", - }, - ) - ) + default_factory=lambda: MPGGAStaticMaker(input_set_generator=LobsterSet()) ) lobster_maker: LobsterMaker | None = field(default_factory=LobsterMaker) delete_wavecars: bool = True diff --git a/src/atomate2/vasp/jobs/lobster.py b/src/atomate2/vasp/jobs/lobster.py index b6634ae1b6..6b4a45e15e 100644 --- a/src/atomate2/vasp/jobs/lobster.py +++ b/src/atomate2/vasp/jobs/lobster.py @@ -14,7 +14,7 @@ from atomate2.utils.path import strip_hostname from atomate2.vasp.jobs.base import BaseVaspMaker from atomate2.vasp.powerups import update_user_incar_settings -from atomate2.vasp.sets.core import StaticSetGenerator +from atomate2.vasp.sets.core import LobsterTightStaticSetGenerator if TYPE_CHECKING: from pathlib import Path @@ -58,20 +58,7 @@ class LobsterStaticMaker(BaseVaspMaker): name: str = "static_run" input_set_generator: VaspInputGenerator = field( - default_factory=lambda: StaticSetGenerator( - auto_ispin=True, - user_kpoints_settings={"reciprocal_density": 400}, - user_incar_settings={ - "EDIFF": 1e-7, - "LAECHG": False, - "LREAL": False, - "LVTOT": False, - "ALGO": "Normal", - "LCHARG": False, - "LWAVE": True, - "ISYM": 0, - }, - ) + default_factory=LobsterTightStaticSetGenerator ) diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index 73be43b66d..74d4b959f0 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -9,6 +9,7 @@ import numpy as np from pymatgen.core.periodic_table import Element +from pymatgen.io.vasp.sets import LobsterSet from atomate2.vasp.sets.base import VaspInputGenerator @@ -646,3 +647,57 @@ def _get_ensemble_defaults(structure: Structure, ensemble: str) -> dict[str, Any except KeyError as err: supported = tuple(defaults) raise ValueError(f"Expect {ensemble=} to be one of {supported}") from err + +@dataclass +class LobsterTightStaticSetGenerator(LobsterSet): + + """ + Class to generate well-converged statics for LOBSTER analysis. + + + Parameters + ---------- + + structure : Structure + input structure. + isym : int + ISYM entry for INCAR, only isym=-1 and isym=0 are allowed + ismear : int + ISMEAR entry for INCAR, only ismear=-5 and ismear=0 are allowed + reciprocal_density : int + Density of k-mesh by reciprocal volume + user_supplied_basis : dict + dict including basis functions for all elements in + structure, e.g. {"Fe": "3d 3p 4s", "O": "2s 2p"}; if not supplied, a + standard basis is used + address_basis_file : str + address to a file similar to "BASIS_PBE_54_standard.yaml" + in pymatgen.io.lobster.lobster_basis + user_potcar_settings :dict + dict including potcar settings for all elements in structure, + e.g. {"Fe": "Fe_pv", "O": "O"}; if not supplied, a standard basis is used. + **kwargs: Other kwargs supported by VaspInputSet. + """ + reciprocal_density : int = 400 + + @property + def incar_updates(self) -> dict[str,Any]: + """Get updates to the INCAR for a molecular dynamics job. + + Returns + ------- + dict + A dictionary of updates to apply. + """ + base_incar_updates = super().incar_updates + base_incar_updates.update(**{ + "EDIFF": 1e-7, + "LAECHG": False, + "LREAL": False, + "LVTOT": False, + "ALGO": "Normal", + "LCHARG": False, + "LWAVE": True, + "ISYM": 0, + }) + return base_incar_updates \ No newline at end of file From 8b0a080239dce48cadb99b4b65251e1dcf634158 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Jul 2024 13:58:12 -0700 Subject: [PATCH 40/59] precommit --- src/atomate2/vasp/flows/mp.py | 1 - src/atomate2/vasp/sets/core.py | 33 ++++++++++++++++----------------- 2 files changed, 16 insertions(+), 18 deletions(-) diff --git a/src/atomate2/vasp/flows/mp.py b/src/atomate2/vasp/flows/mp.py index 0316aff1b0..76bce471aa 100644 --- a/src/atomate2/vasp/flows/mp.py +++ b/src/atomate2/vasp/flows/mp.py @@ -25,7 +25,6 @@ MPMetaGGAStaticMaker, MPPreRelaxMaker, ) -from atomate2.vasp.sets.mp import MPGGAStaticSetGenerator logger = logging.getLogger(__name__) diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index 74d4b959f0..b1ece56c04 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -648,17 +648,15 @@ def _get_ensemble_defaults(structure: Structure, ensemble: str) -> dict[str, Any supported = tuple(defaults) raise ValueError(f"Expect {ensemble=} to be one of {supported}") from err + @dataclass class LobsterTightStaticSetGenerator(LobsterSet): - """ Class to generate well-converged statics for LOBSTER analysis. - Parameters ---------- - - structure : Structure + structure : Structure input structure. isym : int ISYM entry for INCAR, only isym=-1 and isym=0 are allowed @@ -678,10 +676,11 @@ class LobsterTightStaticSetGenerator(LobsterSet): e.g. {"Fe": "Fe_pv", "O": "O"}; if not supplied, a standard basis is used. **kwargs: Other kwargs supported by VaspInputSet. """ - reciprocal_density : int = 400 + + reciprocal_density: int = 400 @property - def incar_updates(self) -> dict[str,Any]: + def incar_updates(self) -> dict[str, Any]: """Get updates to the INCAR for a molecular dynamics job. Returns @@ -690,14 +689,14 @@ def incar_updates(self) -> dict[str,Any]: A dictionary of updates to apply. """ base_incar_updates = super().incar_updates - base_incar_updates.update(**{ - "EDIFF": 1e-7, - "LAECHG": False, - "LREAL": False, - "LVTOT": False, - "ALGO": "Normal", - "LCHARG": False, - "LWAVE": True, - "ISYM": 0, - }) - return base_incar_updates \ No newline at end of file + base_incar_updates.update( + EDIFF=1e-7, + LAECHG=False, + LREAL=False, + LVTOT=False, + ALGO="Normal", + LCHARG=False, + LWAVE=True, + ISYM=0, + ) + return base_incar_updates From 4322fbf36a80eeed670e9ad82fa6be1f09dbfe67 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Jul 2024 14:20:28 -0700 Subject: [PATCH 41/59] add ispin to lobster tightstatitsetgenerator --- src/atomate2/vasp/sets/core.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index b1ece56c04..8a4bb18df4 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -691,6 +691,7 @@ def incar_updates(self) -> dict[str, Any]: base_incar_updates = super().incar_updates base_incar_updates.update( EDIFF=1e-7, + ISPIN=1, LAECHG=False, LREAL=False, LVTOT=False, From 10008f6d4400c04fb1663c2e35231990fc36790f Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Jul 2024 15:33:56 -0700 Subject: [PATCH 42/59] remove BaseVasp.yaml to rely on inheritance from MP input sets --- src/atomate2/vasp/sets/BaseVaspSet.yaml | 220 ------------------------ src/atomate2/vasp/sets/base.py | 40 ++++- 2 files changed, 35 insertions(+), 225 deletions(-) delete mode 100644 src/atomate2/vasp/sets/BaseVaspSet.yaml diff --git a/src/atomate2/vasp/sets/BaseVaspSet.yaml b/src/atomate2/vasp/sets/BaseVaspSet.yaml deleted file mode 100644 index cadc49b102..0000000000 --- a/src/atomate2/vasp/sets/BaseVaspSet.yaml +++ /dev/null @@ -1,220 +0,0 @@ -# Default VASP settings for atomate2 calculations. -INCAR: - ALGO: Fast - EDIFF: 1.0e-05 - EDIFFG: -0.02 - ENAUG: 1360 - ENCUT: 680 - GGA: PS - IBRION: 2 - ISIF: 3 - ISPIN: 2 - ISMEAR: 0 - LORBIT: 11 - LASPH: True - LDAU: True - LDAUJ: - F: - Co: 0 - Cr: 0 - Fe: 0 - Mn: 0 - Mo: 0 - Ni: 0 - V: 0 - W: 0 - O: - Co: 0 - Cr: 0 - Fe: 0 - Mn: 0 - Mo: 0 - Ni: 0 - V: 0 - W: 0 - LDAUL: - F: - Co: 2 - Cr: 2 - Fe: 2 - Mn: 2 - Mo: 2 - Ni: 2 - V: 2 - W: 2 - O: - Co: 2 - Cr: 2 - Fe: 2 - Mn: 2 - Mo: 2 - Ni: 2 - V: 2 - W: 2 - LDAUTYPE: 2 - LDAUU: - F: - Co: 3.32 - Cr: 3.7 - Fe: 5.3 - Mn: 3.9 - Mo: 4.38 - Ni: 6.2 - V: 3.25 - W: 6.2 - O: - Co: 3.32 - Cr: 3.7 - Fe: 5.3 - Mn: 3.9 - Mo: 4.38 - Ni: 6.2 - V: 3.25 - W: 6.2 - LDAUPRINT: 1 - LREAL: False - LMIXTAU: True - LCHARG: True # Output CHGCAR - LAECHG: True # Output AECCAR - LELF: False # Don't output ELFCAR by default as it breaks KPAR - LWAVE: False # Don't output WAVECAR - LVTOT: True # Output LOCPOT - MAGMOM: - Ce: 5 - Ce3+: 1 - Co: 0.6 - Co3+: 0.6 - Co4+: 1 - Cr: 5 - Dy3+: 5 - Er3+: 3 - Eu: 10 - Eu2+: 7 - Eu3+: 6 - Fe: 5 - Gd3+: 7 - Ho3+: 4 - La3+: 0.6 - Lu3+: 0.6 - Mn: 5 - Mn3+: 4 - Mn4+: 3 - Mo: 5 - Nd3+: 3 - Ni: 5 - Pm3+: 4 - Pr3+: 2 - Sm3+: 5 - Tb3+: 6 - Tm3+: 2 - V: 5 - W: 5 - Yb3+: 1 - NELM: 200 - NSW: 99 - PREC: Accurate - SIGMA: 0.05 -KPOINTS: - reciprocal_density: 64 - reciprocal_density_metal: 200 -POTCAR_FUNCTIONAL: PBE_54 -POTCAR: - Ac: Ac - Ag: Ag - Al: Al - Am: Am - Ar: Ar - As: As - At: At - Au: Au - B: B - Ba: Ba_sv - Be: Be - Bi: Bi_d - Br: Br - C: C - Ca: Ca_sv - Cd: Cd - Ce: Ce - Cf: Cf - Cl: Cl - Cm: Cm - Co: Co - Cr: Cr_pv - Cs: Cs_sv - Cu: Cu - Dy: Dy_3 - Er: Er_3 - Eu: Eu_2 - F: F - Fe: Fe - Fr: Fr_sv - Ga: Ga_d - Gd: Gd_3 - Ge: Ge_d - H: H - He: He - Hf: Hf_pv - Hg: Hg - Ho: Ho_3 - I: I - In: In_d - Ir: Ir - K: K_sv - Kr: Kr - La: La - Li: Li_sv - Lu: Lu_3 - Mg: Mg - Mn: Mn_pv - Mo: Mo_sv - N: N - Na: Na_pv - Nb: Nb_sv - Nd: Nd_3 - Ne: Ne - Ni: Ni - Np: Np - O: O - Os: Os - P: P - Pa: Pa - Pb: Pb_d - Pd: Pd - Pm: Pm_3 - Po: Po_d - Pr: Pr_3 - Pt: Pt - Pu: Pu - Ra: Ra_sv - Rb: Rb_sv - Re: Re - Rh: Rh_pv - Rn: Rn - Ru: Ru_pv - S: S - Sb: Sb - Sc: Sc_sv - Se: Se - Si: Si - Sm: Sm_3 - Sn: Sn_d - Sr: Sr_sv - Ta: Ta_pv - Tb: Tb_3 - Tc: Tc_pv - Te: Te - Th: Th - Ti: Ti_sv - Tl: Tl_d - Tm: Tm_3 - U: U - V: V_sv - W: W_sv - Xe: Xe - Y: Y_sv - # 2023-05-02: change Yb_2 to Yb_3 as Yb_2 gives incorrect thermodynamics for most systems with Yb3+ - # https://github.com/materialsproject/pymatgen/issues/2968 - Yb: Yb_3 - Zn: Zn - Zr: Zr_sv diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 4355275de4..d72c1d1bf5 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -3,11 +3,9 @@ from __future__ import annotations from dataclasses import dataclass, field -from importlib.resources import files as get_mod_path from typing import TYPE_CHECKING, Literal -from monty.serialization import loadfn -from pymatgen.io.vasp.sets import VaspInputSet +from pymatgen.io.vasp.sets import VaspInputSet, MPRelaxSet, MPScanRelaxSet from atomate2 import SETTINGS @@ -16,8 +14,40 @@ from pymatgen.io.vasp import Kpoints from pymatgen.io.vasp.sets import UserPotcarFunctional -_BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") - +_BASE_VASP_SET = {**MPScanRelaxSet()._config_dict, "KPOINTS": {}} +_ATOMATE2_BASE_VASP_SET_UPDATES = { + "INCAR": { + "ALGO": "Fast", + "GGA": "PS", + "LREAL": False, + "KSPACING": None, + "METAGGA": None, + **{k: v for k,v in MPRelaxSet()._config_dict["INCAR"].items() if k.startswith("LDAU")} + }, + "KPOINTS": {"reciprocal_density": 64, "reciprocal_density_metal": 200}, + "POTCAR": { + "Be": "Be", + "Bi": "Bi_d", + "Cu": "Cu", + "Eu": "Eu_2", + "Fe": "Fe", + "Gd": "Gd_3", + "Mg": "Mg", + "Mo": "Mo_sv", + "Nb": "Nb_sv", + "Ni": "Ni", + "Os": "Os", + "Re": "Re", + "Ti": "Ti_sv", + "V": "V_sv" + }, +} +for k, updates in _ATOMATE2_BASE_VASP_SET_UPDATES.items(): + for g, v in updates.items(): + if v is None: + _BASE_VASP_SET[k].pop(g) + else: + _BASE_VASP_SET[k][g] = v @dataclass class VaspInputGenerator(VaspInputSet): From c3dcef0a61544983bd3880f164cf7190b8674f79 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Thu, 11 Jul 2024 15:39:00 -0700 Subject: [PATCH 43/59] precommit --- src/atomate2/vasp/sets/base.py | 13 +++++++++---- .../mp-754354/computational_data.json.gz | Bin 0 -> 846883 bytes 2 files changed, 9 insertions(+), 4 deletions(-) create mode 100644 tests/test_data/lobster/lobsteroutputs/mp-754354/computational_data.json.gz diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index d72c1d1bf5..93b0e5f1a3 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -5,7 +5,7 @@ from dataclasses import dataclass, field from typing import TYPE_CHECKING, Literal -from pymatgen.io.vasp.sets import VaspInputSet, MPRelaxSet, MPScanRelaxSet +from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet, VaspInputSet from atomate2 import SETTINGS @@ -14,7 +14,7 @@ from pymatgen.io.vasp import Kpoints from pymatgen.io.vasp.sets import UserPotcarFunctional -_BASE_VASP_SET = {**MPScanRelaxSet()._config_dict, "KPOINTS": {}} +_BASE_VASP_SET = {**MPScanRelaxSet()._config_dict, "KPOINTS": {}} # noqa: SLF001 _ATOMATE2_BASE_VASP_SET_UPDATES = { "INCAR": { "ALGO": "Fast", @@ -22,7 +22,11 @@ "LREAL": False, "KSPACING": None, "METAGGA": None, - **{k: v for k,v in MPRelaxSet()._config_dict["INCAR"].items() if k.startswith("LDAU")} + **{ + k: v + for k, v in MPRelaxSet()._config_dict["INCAR"].items() # noqa: SLF001 + if k.startswith("LDAU") + }, }, "KPOINTS": {"reciprocal_density": 64, "reciprocal_density_metal": 200}, "POTCAR": { @@ -39,7 +43,7 @@ "Os": "Os", "Re": "Re", "Ti": "Ti_sv", - "V": "V_sv" + "V": "V_sv", }, } for k, updates in _ATOMATE2_BASE_VASP_SET_UPDATES.items(): @@ -49,6 +53,7 @@ else: _BASE_VASP_SET[k][g] = v + @dataclass class VaspInputGenerator(VaspInputSet): """Base atomate2 implementation of a VASP input set. diff --git a/tests/test_data/lobster/lobsteroutputs/mp-754354/computational_data.json.gz b/tests/test_data/lobster/lobsteroutputs/mp-754354/computational_data.json.gz new file mode 100644 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