From fad93965f545b5472a6b23225ea16ae8c1dd84af Mon Sep 17 00:00:00 2001 From: Aaron Kaplan <33381112+esoteric-ephemera@users.noreply.github.com> Date: Tue, 30 Jul 2024 07:03:12 -0700 Subject: [PATCH] Transition to pymatgen VASP input sets (#854) * complete refactor to PMG input sets for vasp * bug fixes for input set change * linting * move type import to type_checking block * remove duplicated MP yaml files * drop dict.get(key, None) -> dict.get(key) * change inheritance slightly, install pmg from pr * linting * revert vis["INCAR"] --> vis.incar * fix lobster interface * remove lobster test file * revert pymatgen testing install now that separate pr is merged * try to force pip install of pymatgen in testing * force pmg to install from git * improve check_poscar method to account for reordering of sites in POSCAR * linting * remove POTCARs and replace with spec where appropriate; remove unused vaspout.h5 files which contain full POTCARs * restore missing test file, but only header of POTCAR * remove POTCAR.orig.spec files * gzip test input files * linting * slightly refactor MP sets * precommit * slight matpes modification * precommit * revert gh workflow dependency install * update changelog * fix pymatgen pip version install for strict * bump pymatgen to v2024.6.4 * refactor MP and MatPES VASP input sets to inherit directly from pymatgen equivalents * linting * further cleanup matpes r2scan set * change ase to use most recent pypi release * add missing pip install line * revert lobster vis potcar changes * remove version conflict * remove version conflict * remove version conflict * replace lobster sets with pymatgen equivalents * precommit * add ispin to lobster tightstatitsetgenerator * remove BaseVasp.yaml to rely on inheritance from MP input sets * precommit * remove temp test file * move matpes jobs/flow to pymatgen sets, mark matpes sets for deprecation * lint * move mp sets fully to pmg, add deprecation warnings to existing atomate2 mp sets * remove mp set dependence from tests * precommit * add bandgap_tol options to vasp.test_sets * remove todo from tests.vasp.flows.test_mp * add pytest.warns check for deprecated mp sets * revert docstr changes * move deprecation warnings from __post_init__ to class warning before: :31: FutureWarning: __post_init__ is deprecated, and will be removed on 2025-01-01 Use MPRelaxSet in pymatgen.io.vasp.sets instead. warning after: :31: FutureWarning: MPGGARelaxSetGenerator is deprecated, and will be removed on 2025-01-01 Use MPRelaxSet in pymatgen.io.vasp.sets instead. * pin monty==2024.7.30 in deps and strict * add kludge for monty zpath * precommit * extend monty fix to vasp tests * precommit --------- Co-authored-by: Janosh Riebesell --- .github/workflows/testing.yml | 4 - CHANGELOG.md | 9 + pyproject.toml | 12 +- src/atomate2/abinit/sets/base.py | 7 +- src/atomate2/abinit/utils/history.py | 2 +- src/atomate2/common/files.py | 16 +- src/atomate2/common/jobs/defect.py | 2 +- src/atomate2/cp2k/jobs/base.py | 2 +- src/atomate2/lobster/schemas.py | 9 +- src/atomate2/vasp/files.py | 2 +- src/atomate2/vasp/flows/defect.py | 4 +- src/atomate2/vasp/flows/matpes.py | 6 +- src/atomate2/vasp/flows/mp.py | 20 +- src/atomate2/vasp/jobs/lobster.py | 29 +- src/atomate2/vasp/jobs/matpes.py | 14 +- src/atomate2/vasp/jobs/mp.py | 44 +- src/atomate2/vasp/sets/BaseMPGGASet.yaml | 207 -- .../vasp/sets/BaseMPR2SCANRelaxSet.yaml | 160 -- src/atomate2/vasp/sets/BaseVaspSet.yaml | 220 -- src/atomate2/vasp/sets/base.py | 1298 ++---------- src/atomate2/vasp/sets/core.py | 390 +--- src/atomate2/vasp/sets/defect.py | 97 +- src/atomate2/vasp/sets/eos.py | 235 +-- src/atomate2/vasp/sets/matpes.py | 97 +- src/atomate2/vasp/sets/mp.py | 187 +- tests/aims/test_flows/test_phonon_workflow.py | 4 +- .../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 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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 .../outputs/vaspout.h5.gz | Bin 154889 -> 0 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 .../outputs/vaspout.h5.gz | Bin 146870 -> 0 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 .../outputs/vaspout.h5.gz | Bin 132535 -> 0 bytes .../inputs/INCAR | 24 - .../inputs/INCAR.gz | Bin 0 -> 222 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 .../outputs/vaspout.h5.gz | Bin 147134 -> 0 bytes .../non-scf_line/inputs/INCAR | 22 - .../non-scf_line/inputs/INCAR.gz | Bin 0 -> 204 bytes .../non-scf_line/inputs/KPOINTS | 167 -- .../non-scf_line/inputs/KPOINTS.gz | Bin 0 -> 1340 bytes .../non-scf_line/inputs/POSCAR | 10 - .../non-scf_line/inputs/POSCAR.gz | Bin 0 -> 110 bytes .../non-scf_line/inputs/POTCAR.spec | 1 - .../non-scf_line/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../non-scf_line/outputs/POTCAR.spec | 1 - .../non-scf_line/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../non-scf_uniform/inputs/INCAR | 23 - .../non-scf_uniform/inputs/INCAR.gz | Bin 0 -> 212 bytes 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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 - .../vasp/Si_transmuter/outputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../pbe_static/inputs/INCAR | 20 - .../pbe_static/inputs/INCAR.gz | Bin 0 -> 206 bytes .../pbe_static/inputs/POSCAR | 10 - .../pbe_static/inputs/POSCAR.gz | Bin 0 -> 143 bytes .../pbe_static/inputs/POTCAR.spec | 1 - .../pbe_static/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes .../r2scan_static/inputs/INCAR | 20 - .../r2scan_static/inputs/INCAR.gz | Bin 0 -> 211 bytes .../r2scan_static/inputs/POSCAR | 10 - .../r2scan_static/inputs/POSCAR.gz | Bin 0 -> 143 bytes .../r2scan_static/inputs/POTCAR.spec | 1 - .../r2scan_static/inputs/POTCAR.spec.gz | Bin 0 -> 35 bytes tests/vasp/conftest.py | 88 +- tests/vasp/flows/test_defect.py | 4 +- tests/vasp/flows/test_electrode.py | 9 +- tests/vasp/flows/test_eos.py | 4 +- tests/vasp/flows/test_magnetism.py | 7 +- tests/vasp/flows/test_matpes.py | 2 +- tests/vasp/flows/test_mp.py | 15 +- tests/vasp/jobs/test_eos.py | 4 +- tests/vasp/jobs/test_matpes.py | 26 +- tests/vasp/jobs/test_mp.py | 20 +- tests/vasp/lobster/conftest.py | 6 +- tests/vasp/sets/test_matpes.py | 14 +- tests/vasp/sets/test_mp.py | 13 +- tests/vasp/test_base.py | 60 - tests/vasp/test_run.py | 10 + tests/vasp/test_sets.py | 40 +- 1304 files changed, 643 insertions(+), 10737 deletions(-) delete mode 100644 src/atomate2/vasp/sets/BaseMPGGASet.yaml delete mode 100644 src/atomate2/vasp/sets/BaseMPR2SCANRelaxSet.yaml delete mode 100644 src/atomate2/vasp/sets/BaseVaspSet.yaml delete mode 100644 tests/test_data/lobster/Fe_lobster/lobster_0/inputs/INCAR create mode 100644 tests/test_data/lobster/Fe_lobster/lobster_0/inputs/INCAR.gz delete mode 100644 tests/test_data/lobster/Fe_lobster/lobster_0/outputs/POTCAR.spec create mode 100644 tests/test_data/lobster/Fe_lobster/lobster_0/outputs/POTCAR.spec.gz delete mode 100644 tests/test_data/lobster/Si_lobster/lobster_0/inputs/INCAR create mode 100644 tests/test_data/lobster/Si_lobster/lobster_0/inputs/INCAR.gz delete mode 100644 tests/test_data/lobster/Si_lobster/lobster_0/outputs/POTCAR.spec create mode 100644 tests/test_data/lobster/Si_lobster/lobster_0/outputs/POTCAR.spec.gz delete mode 100644 tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/INCAR create mode 100644 tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/INCAR.gz delete mode 100644 tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/KPOINTS create mode 100644 tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/KPOINTS.gz delete mode 100644 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a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 4a1839acbb..985c4d3fb7 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -61,8 +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 @@ -100,8 +98,6 @@ 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/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 🎉 diff --git a/pyproject.toml b/pyproject.toml index d9d9ccc4fd..3a9c66f2b2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,11 +30,11 @@ dependencies = [ "custodian>=2024.4.18", "emmet-core==0.82.2", "jobflow>=0.1.11", - "monty>=2024.2.2", + "monty>=2024.7.30", "numpy", "pydantic-settings>=2.0.3", "pydantic>=2.0.1", - "pymatgen>=2024.4.13", + "pymatgen>=2024.6.4", ] [project.optional-dependencies] @@ -50,7 +50,7 @@ defects = [ "python-ulid", ] forcefields = [ - "ase>=3.22.1", + "ase>=3.23.0", "calorine<=2.2.1", "chgnet>=0.2.2", "mace-torch>=0.3.3", @@ -81,9 +81,7 @@ 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", "calorine==2.2.1", "cclib==1.8.1", "chgnet==0.3.8", @@ -96,7 +94,7 @@ strict = [ "lobsterpy==0.4.5", "mace-torch>=0.3.3", "matgl==1.1.2", - "monty==2024.5.24", + "monty==2024.7.30", "mp-api==0.41.2", "numpy", "phonopy==2.26.6", diff --git a/src/atomate2/abinit/sets/base.py b/src/atomate2/abinit/sets/base.py index 1092784bc6..a22ad90440 100644 --- a/src/atomate2/abinit/sets/base.py +++ b/src/atomate2/abinit/sets/base.py @@ -326,11 +326,10 @@ 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. + Directory or list/tuple of 1 directory 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. + 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..7b9c66f2d4 100644 --- a/src/atomate2/common/files.py +++ b/src/atomate2/common/files.py @@ -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 or .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 or .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 or .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 or .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 or .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 or .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 or .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 or .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 d790968d39..f1a50af1d1 100644 --- a/src/atomate2/common/jobs/defect.py +++ b/src/atomate2/common/jobs/defect.py @@ -460,7 +460,7 @@ 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/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/lobster/schemas.py b/src/atomate2/lobster/schemas.py index 4f82e7232d..e0eda14425 100644 --- a/src/atomate2/lobster/schemas.py +++ b/src/atomate2/lobster/schemas.py @@ -11,7 +11,9 @@ from emmet.core.structure import StructureMetadata from monty.dev import requires from monty.json import MontyDecoder, jsanitize -from monty.os.path import zpath + +# TODO: remove this kludge when monty is fixed +from monty.os.path import zpath as monty_zpath from pydantic import BaseModel, Field from pymatgen.core import Structure from pymatgen.electronic_structure.cohp import Cohp, CompleteCohp @@ -45,6 +47,11 @@ logger = logging.getLogger(__name__) +def zpath(pathname: Union[str, Path]) -> str: + """Kludge to fix monty zpath bug.""" + return monty_zpath(str(pathname)) + + class LobsteroutModel(BaseModel): """Definition of computational settings from the LOBSTER computation.""" 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/flows/defect.py b/src/atomate2/vasp/flows/defect.py index 143466a27a..f81479c08d 100644 --- a/src/atomate2/vasp/flows/defect.py +++ b/src/atomate2/vasp/flows/defect.py @@ -214,8 +214,8 @@ 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.get_incar_updates(None).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/flows/matpes.py b/src/atomate2/vasp/flows/matpes.py index 4af71768fe..3cb776db61 100644 --- a/src/atomate2/vasp/flows/matpes.py +++ b/src/atomate2/vasp/flows/matpes.py @@ -11,9 +11,9 @@ from typing import TYPE_CHECKING from jobflow import Flow, Maker +from pymatgen.io.vasp.sets import MatPESStaticSet from atomate2.vasp.jobs.matpes import MatPesGGAStaticMaker, MatPesMetaGGAStaticMaker -from atomate2.vasp.sets.matpes import MatPesGGAStaticSetGenerator if TYPE_CHECKING: from pathlib import Path @@ -43,7 +43,7 @@ class MatPesStaticFlowMaker(Maker): name: str = "MatPES static flow" static1: Maker | None = field( default_factory=lambda: MatPesGGAStaticMaker( - input_set_generator=MatPesGGAStaticSetGenerator( + input_set_generator=MatPESStaticSet( # write WAVECAR so we can use as pre-conditioned starting point for # static2/3 user_incar_settings={"LWAVE": True} @@ -62,7 +62,7 @@ class MatPesStaticFlowMaker(Maker): static3: Maker | None = field( default_factory=lambda: MatPesGGAStaticMaker( name="MatPES GGA+U static", - input_set_generator=MatPesGGAStaticSetGenerator( + input_set_generator=MatPESStaticSet( user_incar_settings={"LDAU:": True}, # enable +U corrections ), copy_vasp_kwargs={"additional_vasp_files": ("WAVECAR",)}, diff --git a/src/atomate2/vasp/flows/mp.py b/src/atomate2/vasp/flows/mp.py index c56d94be49..76bce471aa 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 @@ -24,7 +25,6 @@ MPMetaGGAStaticMaker, MPPreRelaxMaker, ) -from atomate2.vasp.sets.mp import MPGGAStaticSetGenerator logger = logging.getLogger(__name__) @@ -234,23 +234,7 @@ 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 3061742104..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 ) @@ -103,14 +90,12 @@ 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( diff --git a/src/atomate2/vasp/jobs/matpes.py b/src/atomate2/vasp/jobs/matpes.py index d22d7f7f44..a437da0cf1 100644 --- a/src/atomate2/vasp/jobs/matpes.py +++ b/src/atomate2/vasp/jobs/matpes.py @@ -9,11 +9,9 @@ from dataclasses import dataclass, field from typing import TYPE_CHECKING +from pymatgen.io.vasp.sets import MatPESStaticSet + from atomate2.vasp.jobs.base import BaseVaspMaker -from atomate2.vasp.sets.matpes import ( - MatPesGGAStaticSetGenerator, - MatPesMetaGGAStaticSetGenerator, -) if TYPE_CHECKING: from atomate2.vasp.sets.base import VaspInputGenerator @@ -49,9 +47,7 @@ class MatPesGGAStaticMaker(BaseVaspMaker): """ name: str = "MatPES GGA static" - input_set_generator: VaspInputGenerator = field( - default_factory=MatPesGGAStaticSetGenerator - ) + input_set_generator: VaspInputGenerator = field(default_factory=MatPESStaticSet) @dataclass @@ -85,5 +81,7 @@ class MatPesMetaGGAStaticMaker(BaseVaspMaker): name: str = "MatPES meta-GGA static" input_set_generator: VaspInputGenerator = field( - default_factory=MatPesMetaGGAStaticSetGenerator + default_factory=lambda: MatPESStaticSet( + xc_functional="R2SCAN", user_incar_settings={"GGA": None} + ) ) diff --git a/src/atomate2/vasp/jobs/mp.py b/src/atomate2/vasp/jobs/mp.py index 44e73f1860..6bf576a2ab 100644 --- a/src/atomate2/vasp/jobs/mp.py +++ b/src/atomate2/vasp/jobs/mp.py @@ -11,14 +11,15 @@ from dataclasses import dataclass, field from typing import TYPE_CHECKING -from atomate2.vasp.jobs.base import BaseVaspMaker -from atomate2.vasp.sets.mp import ( - MPGGARelaxSetGenerator, - MPGGAStaticSetGenerator, - MPMetaGGARelaxSetGenerator, - MPMetaGGAStaticSetGenerator, +from pymatgen.io.vasp.sets import ( + MPRelaxSet, + MPScanRelaxSet, + MPScanStaticSet, + MPStaticSet, ) +from atomate2.vasp.jobs.base import BaseVaspMaker + if TYPE_CHECKING: from atomate2.vasp.sets.base import VaspInputGenerator @@ -54,7 +55,7 @@ class MPGGARelaxMaker(BaseVaspMaker): name: str = "MP GGA relax" input_set_generator: VaspInputGenerator = field( - default_factory=MPGGARelaxSetGenerator + default_factory=lambda: MPRelaxSet(force_gamma=True, auto_metal_kpoints=True) ) @@ -89,7 +90,7 @@ class MPGGAStaticMaker(BaseVaspMaker): name: str = "MP GGA static" input_set_generator: VaspInputGenerator = field( - default_factory=MPGGAStaticSetGenerator + default_factory=lambda: MPStaticSet(force_gamma=True, auto_metal_kpoints=True) ) @@ -124,12 +125,14 @@ class MPPreRelaxMaker(BaseVaspMaker): name: str = "MP pre-relax" input_set_generator: VaspInputGenerator = field( - default_factory=lambda: MPMetaGGARelaxSetGenerator( + default_factory=lambda: MPScanRelaxSet( + auto_ismear=False, user_incar_settings={ "EDIFFG": -0.05, "GGA": "PS", "LWAVE": True, "LCHARG": True, + "LELF": False, # prevents KPAR > 1 "METAGGA": None, }, ) @@ -167,7 +170,15 @@ class MPMetaGGARelaxMaker(BaseVaspMaker): name: str = "MP meta-GGA relax" input_set_generator: VaspInputGenerator = field( - default_factory=MPMetaGGARelaxSetGenerator + default_factory=lambda: MPScanRelaxSet( + auto_ismear=False, + user_incar_settings={ + "GGA": None, # unset GGA, shouldn't be set anyway but best be sure + "LCHARG": True, + "LWAVE": True, + "LELF": False, # prevents KPAR > 1 + }, + ) ) @@ -202,5 +213,16 @@ class MPMetaGGAStaticMaker(BaseVaspMaker): name: str = "MP meta-GGA static" input_set_generator: VaspInputGenerator = field( - default_factory=MPMetaGGAStaticSetGenerator + default_factory=lambda: MPScanStaticSet( + auto_ismear=False, + inherit_incar=False, + user_incar_settings={ + "ALGO": "FAST", + "GGA": None, # unset GGA, shouldn't be set anyway but best be sure + "LCHARG": True, + "LWAVE": False, + "LVHAR": None, # not needed, unset + "LELF": False, # prevents KPAR > 1 + }, + ) ) 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 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 89b3e3dd19..79623fb2fc 100644 --- a/src/atomate2/vasp/sets/base.py +++ b/src/atomate2/vasp/sets/base.py @@ -2,1140 +2,202 @@ 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.sets import ( - BadInputSetWarning, - get_valid_magmom_struct, - get_vasprun_outcar, -) -from pymatgen.symmetry.analyzer import SpacegroupAnalyzer -from pymatgen.symmetry.bandstructure import HighSymmKpath +from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet, VaspInputSet 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") - - -class VaspInputSet(InputSet): - """ - 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. - """ - - 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 + from pymatgen.io.vasp import Kpoints + from pymatgen.io.vasp.sets import UserPotcarFunctional + +_BASE_VASP_SET = {**MPScanRelaxSet()._config_dict, "KPOINTS": {}} # noqa: SLF001 +_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() # noqa: SLF001 + 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: - inputs["POTCAR.spec"] = "\n".join(self.potcar) - - 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: - """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 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 + _BASE_VASP_SET[k][g] = v @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. +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 + 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 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+. + 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: + 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 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. + 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. """ + structure: Structure | None = None + 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 | Kpoints = field(default_factory=dict) + user_kpoints_settings: dict = field(default_factory=dict) user_potcar_settings: dict = field(default_factory=dict) - user_potcar_functional: str = None + constrain_total_magmom: bool = False + sort_structure: bool = True + user_potcar_functional: UserPotcarFunctional = None + force_gamma: bool = True + 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 = 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 - ) - 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 + 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 diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index 1ce14b4f84..8a4bb18df4 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -9,13 +9,14 @@ 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 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 +26,10 @@ 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 +42,10 @@ 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 +84,10 @@ 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 +150,12 @@ 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 +172,10 @@ 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 +191,16 @@ 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") 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) @@ -301,8 +209,8 @@ 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 - updates.update(ISMEAR=0, SIGMA=sigma) + sigma = 0.2 if self.bandgap == 0 else 0.01 + updates.update({"ISMEAR": 0, "SIGMA": sigma}) if self.optics: # LREAL not supported with LOPTICS = True; automatic NEDOS usually @@ -326,29 +234,10 @@ 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 +267,10 @@ 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 @@ -436,29 +306,10 @@ 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 ------- dict @@ -551,31 +402,12 @@ 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 +425,8 @@ 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 +435,10 @@ 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 +461,7 @@ 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 +471,10 @@ 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 +518,10 @@ 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 +547,12 @@ 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 @@ -814,35 +589,16 @@ class MDSetGenerator(VaspInputGenerator): 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( @@ -861,7 +617,7 @@ def get_incar_updates( PREC="Normal", ) - 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 setting it " @@ -893,11 +649,55 @@ def _get_ensemble_defaults(structure: Structure, ensemble: str) -> dict[str, Any 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 +@dataclass +class LobsterTightStaticSetGenerator(LobsterSet): + """ + Class to generate well-converged statics for LOBSTER analysis. - 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) + 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, + ISPIN=1, + LAECHG=False, + LREAL=False, + LVTOT=False, + ALGO="Normal", + LCHARG=False, + LWAVE=True, + ISYM=0, + ) + return base_incar_updates 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..5758a9c2ea 100644 --- a/src/atomate2/vasp/sets/eos.py +++ b/src/atomate2/vasp/sets/eos.py @@ -8,24 +8,14 @@ from __future__ import annotations from dataclasses import dataclass, field -from importlib.resources import files as import_files from typing import TYPE_CHECKING -from monty.serialization import loadfn +from pymatgen.io.vasp.sets import MPRelaxSet, MPScanRelaxSet 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 @@ -37,29 +27,10 @@ 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 +57,15 @@ 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 +82,12 @@ 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 +100,15 @@ 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 +135,15 @@ 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 +170,15 @@ 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 +204,15 @@ 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 +246,16 @@ 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 +291,16 @@ 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..f92c245b60 100644 --- a/src/atomate2/vasp/sets/matpes.py +++ b/src/atomate2/vasp/sets/matpes.py @@ -6,97 +6,54 @@ from __future__ import annotations -from dataclasses import dataclass, field -from importlib.resources import files as get_mod_path +from dataclasses import dataclass from typing import TYPE_CHECKING -from monty.serialization import loadfn - -from atomate2.vasp.sets.base import VaspInputGenerator +from monty.dev import deprecated +from pymatgen.io.vasp.sets import MatPESStaticSet 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} + from typing import Literal +@deprecated(replacement=MatPESStaticSet, deadline=(2025, 1, 1)) @dataclass -class MatPesGGAStaticSetGenerator(VaspInputGenerator): +class MatPesGGAStaticSetGenerator(MatPESStaticSet): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MATPES_PBE_STATIC_SET) + xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "PBE" 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 {} + def __post_init__(self) -> None: + """Raise deprecation warning and validate.""" + super().__post_init__() +@deprecated( + replacement=MatPESStaticSet, + deadline=(2025, 1, 1), + message="Be sure to use `xc_functional = 'R2SCAN'` when instantiating the class.", +) @dataclass -class MatPesMetaGGAStaticSetGenerator(MatPesGGAStaticSetGenerator): +class MatPesMetaGGAStaticSetGenerator(MatPESStaticSet): """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: - """Get updates to the INCAR for this calculation type. + xc_functional: Literal["R2SCAN", "PBE", "PBE+U"] = "R2SCAN" + auto_ismear: bool = False + auto_kspacing: bool = False - 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. + def __post_init__(self) -> None: + """Raise deprecation warning and validate.""" + super().__post_init__() + + @property + def incar_updates(self) -> dict: + """Get updates to the INCAR for this calculation type. Returns ------- dict A dictionary of updates to apply. """ - return {"METAGGA": "R2SCAN", "ALGO": "ALL", "GGA": None} # unset GGA + return {"GGA": None} # unset GGA diff --git a/src/atomate2/vasp/sets/mp.py b/src/atomate2/vasp/sets/mp.py index 5b28b59b46..954cb35fbb 100644 --- a/src/atomate2/vasp/sets/mp.py +++ b/src/atomate2/vasp/sets/mp.py @@ -8,134 +8,101 @@ 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 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" +from dataclasses import dataclass + +from monty.dev import deprecated +from pymatgen.io.vasp.sets import ( + MPRelaxSet, + MPScanRelaxSet, + MPScanStaticSet, + MPStaticSet, ) +@deprecated(replacement=MPRelaxSet, deadline=(2025, 1, 1)) @dataclass -class MPGGARelaxSetGenerator(RelaxSetGenerator): - """Class to generate MP-compatible VASP GGA relaxation input sets.""" +class MPGGARelaxSetGenerator(MPRelaxSet): + """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) auto_ismear: bool = False - auto_kspacing: bool = True + auto_kspacing: bool = False inherit_incar: bool | None = False + bandgap_tol: float = None + force_gamma: bool = True + auto_metal_kpoints: bool = True + + def __post_init__(self) -> None: + """Raise deprecation warning and validate.""" + super().__post_init__() +@deprecated(replacement=MPStaticSet, deadline=(2025, 1, 1)) @dataclass -class MPGGAStaticSetGenerator(StaticSetGenerator): +class MPGGAStaticSetGenerator(MPStaticSet): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET) auto_ismear: bool = False - auto_kspacing: bool = True + auto_kspacing: bool = False + bandgap_tol: float = None inherit_incar: bool | None = False + force_gamma: bool = True + auto_metal_kpoints: bool = True - 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 { - "ALGO": "FAST", - "NSW": 0, - "LCHARG": True, - "LWAVE": False, - "LREAL": False, - "ISMEAR": -5, - } + def __post_init__(self) -> None: + """Raise deprecation warning and validate.""" + super().__post_init__() +@deprecated(replacement=MPScanStaticSet, deadline=(2025, 1, 1)) @dataclass -class MPMetaGGAStaticSetGenerator(StaticSetGenerator): +class MPMetaGGAStaticSetGenerator(MPScanStaticSet): """Class to generate MP-compatible VASP GGA static input sets.""" - config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET) 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: - """Get updates to the INCAR for this calculation type. + def __post_init__(self) -> None: + """Raise deprecation warning and validate.""" + super().__post_init__() - 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. + @property + def incar_updates(self) -> dict: + """Get updates to the INCAR for this calculation type. Returns ------- dict A dictionary of updates to apply. """ - return { - "ALGO": "FAST", - "GGA": None, # unset GGA, shouldn't be set anyway but best be sure - "NSW": 0, - "LCHARG": True, - "LWAVE": False, - "LREAL": False, - "ISMEAR": -5, - } - - + 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": False, # this is not needed + "LELF": False, # prevents KPAR > 1 + } + ) + return updates + + +@deprecated(replacement=MPScanRelaxSet, deadline=(2025, 1, 1)) @dataclass -class MPMetaGGARelaxSetGenerator(RelaxSetGenerator): +class MPMetaGGARelaxSetGenerator(MPScanRelaxSet): """Class to generate MP-compatible VASP metaGGA relaxation input sets. Parameters @@ -147,34 +114,18 @@ 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) 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: - """Get updates to the INCAR for this calculation type. + def __post_init__(self) -> None: + """Raise deprecation warning and validate.""" + super().__post_init__() - 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. + @property + def incar_updates(self) -> dict: + """Get updates to the INCAR for this calculation type. Returns ------- @@ -182,4 +133,4 @@ def get_incar_updates( 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} diff --git a/tests/aims/test_flows/test_phonon_workflow.py b/tests/aims/test_flows/test_phonon_workflow.py index 818934d818..ab3fd61fa9 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/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 b/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_1/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..3ff258e0628db0cb19dbf53b86deb4597a5007bd GIT binary patch literal 92 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a/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_2/inputs/POSCAR b/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_2/inputs/POSCAR deleted file mode 100644 index 7f93a19b59..0000000000 --- a/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_2/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Fe2 -1.0 - 2.3247697431142709 0.0011158394059855 -0.8224083286119700 - -1.1615226345878924 2.0137000999124477 -0.8226732920954348 - 1.1372826593766157 1.9704788611038830 3.2175225091681869 -Fe -2 -direct - 0.4999999975681003 0.5000000220874210 0.5000000028567035 Fe - 0.0000000024318998 0.9999999779125790 -0.0000000028567036 Fe diff --git a/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_2/inputs/POSCAR.gz b/tests/test_data/vasp/Fe_lobster_mp/GGA_relax_2/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..b8202801ba43e5f4b0a1489f18498a0598bc7064 GIT binary patch literal 213 zcmV;`04o0LqSpiRglYV13?T!?^DGz-~siQ8gL`_9&!!RKcd;S z4OmBtcocO%c+kR_bMg|_@Cp?oc~nlu}rwS&KKUWLBhbI#C5S;YN#`jM+sk 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a/tests/test_data/vasp/GaN_Mg_defect/bulk_relax/outputs/POTCAR.spec b/tests/test_data/vasp/GaN_Mg_defect/bulk_relax/outputs/POTCAR.spec deleted file mode 100644 index 9fe8eb4199..0000000000 --- a/tests/test_data/vasp/GaN_Mg_defect/bulk_relax/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Ga_d -N diff --git a/tests/test_data/vasp/GaN_Mg_defect/bulk_relax/outputs/POTCAR.spec.gz b/tests/test_data/vasp/GaN_Mg_defect/bulk_relax/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..2479447acded4d90f46504675ce446352b426a21 GIT binary patch literal 39 vcmb2|=HR&V^l&NzbAW${vty86aY1S_L$QC4|HDs@nHZ|;t_QI*FfafB90?7_ 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 206c19b87b..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 = 278.0 -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..e386610e3cf4ef6fe3e3f32022e8a68e43f8205b GIT binary patch literal 239 zcmVO)Vu&m8Q@Y zp>8)(c>i;PC{w;K{u3ugYy9fCs;~1y(J$AvNI9)x`!XZCh9YT;L$Y$S0}(w$ku88S z28Fs=@hPxxQ$%sk>7q)&5e7jJ?6}RF7D+cIcm10u(Y|ZM;{7S28w_SKvh^qDaCAJ1 ze+%;%aaeLboH#wGER_v}_H*dmLqSpirISr+#V`zn_dbO$5M#-I@(JE5xx=F^q1)2? zQ>Q#iVvmWSS_*y9jFnk;vX3VvyHPgeyjg-{$}ClKNHtPqwo7uU_|hr|4lKR|yLjiX 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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=-2/inputs/INCAR b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=-2/inputs/INCAR deleted file mode 100644 index b792629e4b..0000000000 --- a/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=-2/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 = 279.0 -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=-2/inputs/INCAR.gz b/tests/test_data/vasp/GaN_Mg_defect/relax_Mg_Ga-0_q=-2/inputs/INCAR.gz new file mode 100644 index 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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)/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_(1)/inputs/INCAR.gz b/tests/test_data/vasp/H_Graphite/relax_1_(1)/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`^ 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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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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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a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/INCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/INCAR deleted file mode 100644 index f9159b8638..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_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_4_10/inputs/INCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e709c034e3f7b74bcb927ebce81cfd484a29aace GIT binary patch literal 224 zcmV<603ZJ!iwFqZ<-=tF14&LpK~exskIQbtKnz9q{tDKWiX3R6n=VXnCYI)<$po^E 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deleted file mode 100644 index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_4_10/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${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-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/INCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/INCAR deleted file mode 100644 index f9159b8638..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/INCAR +++ /dev/null @@ -1,25 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 10*0.6 -NELM = 200 -NPAR = 8 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/INCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e709c034e3f7b74bcb927ebce81cfd484a29aace GIT binary patch literal 224 zcmV<603ZJ!iwFqZ<-=tF14&LpK~exskIQbtKnz9q{tDKWiX3R6n=VXnCYI)<$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_5_10/inputs/KPOINTS b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_10/inputs/KPOINTS deleted file mode 100644 index 2ffe43c22d..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_5_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_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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b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/inputs/INCAR deleted file mode 100644 index f9159b8638..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_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_6_10/inputs/INCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..e709c034e3f7b74bcb927ebce81cfd484a29aace GIT binary patch literal 224 zcmV<603ZJ!iwFqZ<-=tF14&LpK~exskIQbtKnz9q{tDKWiX3R6n=VXnCYI)<$po^E zPe7@1Y<}k 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index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/inputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_6_10/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${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-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/INCAR b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/INCAR deleted file mode 100644 index f9159b8638..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_7_10/inputs/INCAR +++ /dev/null @@ -1,25 +0,0 @@ -ALGO = Normal -EDIFF = 1e-07 -ENAUG = 1360 -ENCUT = 700 -GGA = Ps -IBRION = 2 -ISIF = 3 -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = False -LELF = False -LMAXMIX = 4 -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -MAGMOM = 10*0.6 -NELM = 200 -NPAR = 8 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git 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0.6666666666666666 0.0000000000000000 0.6316750000000001 Mg - 0.8333333333333333 0.5000000000000000 0.7761223754684926 Sb - 0.3333333333333333 0.0000000000000000 0.7747489999999999 Sb - 0.1666666666666667 0.5000000000000000 0.2252510000000001 Sb - 0.6666666666666666 0.0000000000000000 0.2252510000000001 Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/inputs/POSCAR.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..edb393f59eec6bbc2007fa48c5a8145b6cf222ed GIT binary patch literal 210 zcmV;@04@I?iwFqZ<-=tF15i&>LqSpim6A&igD?z4_c=u_(8zWi+c^ZQ-k=|$ZmZs3 z1tBOPgPK`RMo;!QT`%!^;Tz-$37=AVT&u3#`U;qFMz6~7! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/outputs/POTCAR.spec b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/outputs/POTCAR.spec deleted file mode 100644 index adbe716578..0000000000 --- a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Mg -Sb diff --git a/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Mg3Sb2_phonons/phonon_static_9_10/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..020c59a2d5446d52ab65f4a10a8df9e107fad227 GIT binary patch literal 38 ucmb2|=HR&V^l&NzbAW${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 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/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$GSXQn@eMVNJ1lYqVq0051~c}f5P literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/KPOINTS b/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/KPOINTS deleted file mode 100644 index 5d460a8102..0000000000 --- a/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 1454 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/KPOINTS.gz b/tests/test_data/vasp/MgMn2O4_magnetic/static_2_3_(afm)/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..211d5760377c714a67edf87f6a6ae32456baf640 GIT binary patch literal 92 zcmV-i0HgmOiwFo$c0y(V14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ yuvIWLF*Q-pSI8^PO-e0N$WK#9EXmI;<}%=NPt46tLqSpityD>F+%OQl>lOTfh2ED(4E%^V806wZkpCk^ zZ8MIYn<+pLip^p*tEk&u#_iq4Yc0IeGR6z9Myw&}Wn^ij1H;y;&|(V?wv1qaFS157 zQHMz-v9V7ET8So1-Wjc7IS#bhvqjVJCZD{qa!7@Rurr%mfMNJbrRq_R4Iw4vWFR3) zl_{jvpEP8VdRiOTa=W9a@w&*cQOnz}-#>r+nY6TqIFW@mNbq4}L$M4)mC%KG@s8?* zEpQAagt>9MFOLb=pp?Le@8y#jeMcvYn;azDhORgn&c@tDvQPv4^%#%O11vwq-EN1AjlQhRVTDRVLu^`S$AyUH}Hxba*Z8=mfnq$|Z< zZ94~6Bi5QnNcR1bO-+L}PmWEW;dWsG0&5Qr4V(o9LM%R>`|j<6R@KFUbHZXl{?NSf z>0@tOiwFo$c0y(V14&LpK~ey9kUf)vFc60O{0eGkU;-$o#T9!PLT-|f2|>Bi zapXwSb z&0VE<2Qp>0O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ 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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@~?{$BxLd@*m z7e3PSb;7w|NJrLDbqy{Oo{C6>?%Q&n!c^1+&s3C0>x0(^eoWQENKT(!FW8 literal 0 HcmV?d00001 diff --git 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/dev/null @@ -1,16 +0,0 @@ -Na4 Cl4 -1.0 - 5.6916940000000000 0.0000000000000000 0.0000000000000000 - -0.0000000000000000 5.6916940000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 5.6916940000000000 -Na Cl -4 4 -direct - 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na - 0.0000000000000000 0.5000000000000000 0.5000000000000000 Na - 0.5000000000000000 0.0000000000000000 0.5000000000000000 Na - 0.5000000000000000 0.5000000000000000 0.0000000000000000 Na - 0.5000000000000000 0.0000000000000000 0.0000000000000000 Cl - 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl - 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cl - 0.0000000000000000 0.5000000000000000 0.0000000000000000 Cl diff --git a/tests/test_data/vasp/NaCl_phonons/dielectric/inputs/POSCAR.gz b/tests/test_data/vasp/NaCl_phonons/dielectric/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..1e3ea821d48dbcb6470b37a98e6b484e8580b865 GIT binary patch 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b/tests/test_data/vasp/NaCl_phonons/dielectric/outputs/POTCAR.spec deleted file mode 100644 index 957a1d97de..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/dielectric/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Na_pv -Cl diff --git a/tests/test_data/vasp/NaCl_phonons/dielectric/outputs/POTCAR.spec.gz b/tests/test_data/vasp/NaCl_phonons/dielectric/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..97854e50920e5c46f60c8e59c832a5adaecadb6e GIT binary patch literal 41 xcmb2|=HR&V^l&NzbAW${vty86aY1S_!)NaveT~OO=N>XKEc<-2fRllN0RTZe4@&?5 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/NaCl_phonons/phonon_static_1_2/inputs/INCAR b/tests/test_data/vasp/NaCl_phonons/phonon_static_1_2/inputs/INCAR deleted file mode 100644 index 2e703b1bee..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/phonon_static_1_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_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 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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${vty86aY1S_!)NaveT~OO=N>XKEc<-2fRllN0RTZe4@&?5 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec b/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec deleted file mode 100644 index 957a1d97de..0000000000 --- a/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec +++ /dev/null @@ -1,2 +0,0 @@ -Na_pv -Cl diff --git a/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec.gz b/tests/test_data/vasp/NaCl_phonons/static/outputs/POTCAR.spec.gz new file mode 100644 index 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a/tests/test_data/vasp/Si_config_coord/static_q1_4/inputs/POTCAR.spec b/tests/test_data/vasp/Si_config_coord/static_q1_4/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q1_4/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q1_4/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q1_4/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q1_4/outputs/POTCAR.spec b/tests/test_data/vasp/Si_config_coord/static_q1_4/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q1_4/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q1_4/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q1_4/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_q2_0/inputs/INCAR b/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/INCAR deleted file mode 100644 index e9cbfdc68f..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_0/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 = 7*0.0 -NELECT = 27.0 -NELM = 200 -NELMIN = 6 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/INCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..6db1cb60ea2b05c132abe098e192e9e9921efb6b GIT binary patch literal 207 zcmV;=05Ja_iwFqZ<-=tF14&LpK~exkkGl@SFbqX^e+4rVC@m^X3?{f~q&%uLEv%^O z#?;6E;}lW0bL1=g8jbS1>#lrFGtga^B}+COL;>WmRmo0gaTKhwjjV+bpcFFI6X?bg z24=xnYsZv>L6VhPm%gWgwW%w%I4&%*!k{)IQ~q;SKO?r=%!iv!2eS-JATi$0F72QJ;{3t_yGN5 Jyvrp4007xaULybi literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/KPOINTS b/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/KPOINTS deleted file mode 100644 index 0850ff34fa..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 691 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..985430f1b30179c921a52d2b25ab7faef9704fa3 GIT binary patch literal 91 zcmV-h0HpsPiwFqZ<-=tF14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIX#G*r-6$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_0/inputs/POSCAR b/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/POSCAR deleted file mode 100644 index 34211ded99..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/POSCAR +++ /dev/null @@ -1,15 +0,0 @@ -Si7 -1.0 -5.4378483500000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 5.4378483500000003 0.0000000000000000 -0.0000000000000000 0.0000000000000000 5.4378483500000003 -Si -7 -direct -0.2419472180000000 0.7580527820000000 0.2419472180000000 Si -0.0000000000000000 0.0000000000000000 0.5000000000000000 Si -0.2419472180000000 0.2419472180000000 0.7580527820000000 Si -0.0000000000000000 0.5000000000000000 -0.0000000000000000 Si -0.7580527820000000 0.7580527820000000 0.7580527820000000 Si -0.5000000000000000 0.0000000000000000 -0.0000000000000000 Si -0.7580527820000000 0.2419472180000000 0.2419472180000000 Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/POSCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q2_0/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..b2fd06eaaa8492c5cee31a46657e9f04c65af412 GIT binary patch literal 145 zcmV;C0B-*uiwFqZ<-=tF15i&>LqSpim5@sgfG`L|_ng8D*w7CF&(R~Oi*Akgk4;@P zX)!^TlbLxyE)3owkV}yzNhEwHF6eL=MFPcT>e7OyF31HKj&hy*T}wjpTjJoQmoN!Z zU#lrFGtga^B}+COL;>WmRmo0gaTKhwjjV+bpcFFI6X?bg z24=xnYsZv>L6VhPm%gWgwW%w%I4&%*!k{)IQ~q;SKO?r=%!iv!2eS-JATi$0F72QJ;{3t_yGN5 Jyvrp4007xaULybi literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/KPOINTS b/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/KPOINTS deleted file mode 100644 index 0850ff34fa..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 691 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..985430f1b30179c921a52d2b25ab7faef9704fa3 GIT binary patch literal 91 zcmV-h0HpsPiwFqZ<-=tF14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIX#G*r-6$SciFN-a{zPg6)N$YGEo3RE&!dJ!8}0#004FuBsKs5 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/POSCAR b/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/POSCAR deleted file mode 100644 index 71d0f25ecb..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/POSCAR +++ /dev/null @@ -1,15 +0,0 @@ -Si7 -1.0 -5.4378483500000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 5.4378483500000003 0.0000000000000000 -0.0000000000000000 0.0000000000000000 5.4378483500000003 -Si -7 -direct -0.2429801940000000 0.7570198060000000 0.2429801940000000 Si -0.0000000000000000 0.0000000000000000 0.5000000000000000 Si -0.2429801940000000 0.2429801940000000 0.7570198060000000 Si -0.0000000000000000 0.5000000000000000 -0.0000000000000000 Si -0.7570198060000000 0.7570198060000000 0.7570198060000000 Si -0.5000000000000000 0.0000000000000000 -0.0000000000000000 Si -0.7570198060000000 0.2429801940000000 0.2429801940000000 Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/POSCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q2_1/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..66dcb746b4c1805ed17c395f49a1a299de80efd7 GIT binary patch literal 145 zcmV;C0B-*uiwFqZ<-=tF15i&>LqSpim5@sgfFKM+_dSIdkd#j?oP#5%3%17lM}i9y 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deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_1/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q2_1/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/INCAR b/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/INCAR deleted file mode 100644 index e9cbfdc68f..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_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 = 7*0.0 -NELECT = 27.0 -NELM = 200 -NELMIN = 6 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/INCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..6db1cb60ea2b05c132abe098e192e9e9921efb6b GIT binary patch literal 207 zcmV;=05Ja_iwFqZ<-=tF14&LpK~exkkGl@SFbqX^e+4rVC@m^X3?{f~q&%uLEv%^O z#?;6E;}lW0bL1=g8jbS1>#lrFGtga^B}+COL;>WmRmo0gaTKhwjjV+bpcFFI6X?bg z24=xnYsZv>L6VhPm%gWgwW%w%I4&%*!k{)IQ~q;SKO?r=%!iv!2eS-JATi$0F72QJ;{3t_yGN5 Jyvrp4007xaULybi literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/KPOINTS b/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/KPOINTS deleted file mode 100644 index 0850ff34fa..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 691 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..985430f1b30179c921a52d2b25ab7faef9704fa3 GIT binary patch literal 91 zcmV-h0HpsPiwFqZ<-=tF14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIX#G*r-6$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_2/inputs/POSCAR b/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POSCAR deleted file mode 100644 index 39260377e7..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POSCAR +++ /dev/null @@ -1,15 +0,0 @@ -Si7 -1.0 -5.4378483500000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 5.4378483500000003 0.0000000000000000 -0.0000000000000000 0.0000000000000000 5.4378483500000003 -Si -7 -direct -0.2440131700000000 0.7559868300000000 0.2440131700000000 Si -0.0000000000000000 0.0000000000000000 0.5000000000000000 Si -0.2440131700000000 0.2440131700000000 0.7559868300000000 Si -0.0000000000000000 0.5000000000000000 0.0000000000000000 Si -0.7559868300000000 0.7559868300000000 0.7559868300000000 Si -0.5000000000000000 0.0000000000000000 0.0000000000000000 Si -0.7559868300000000 0.2440131700000000 0.2440131700000000 Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POSCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..ba181e47839080e0bdad921ca881821f6d509da1 GIT binary patch literal 141 zcmV;80CN8yiwFqZ<-=tF15i&>LqSpim5@OWfG`LI@4UhnG*m$9JA8tA=+*fD*wjnY zVuBnuJG;P^6=Fb;z@&*23BE%U2JFU=z;L;;EYOt&TLy(AU*~?8keL}HMQuV7~jVy`ELRdWRCjRaxUWk5pMt$&X&o3kv%HH`D5RV*&sG)CWB2 literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POTCAR.spec b/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q2_2/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/outputs/POTCAR.spec b/tests/test_data/vasp/Si_config_coord/static_q2_2/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_2/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q2_2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/INCAR b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/INCAR deleted file mode 100644 index e9cbfdc68f..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_3/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 = 7*0.0 -NELECT = 27.0 -NELM = 200 -NELMIN = 6 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/INCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..6db1cb60ea2b05c132abe098e192e9e9921efb6b GIT binary patch literal 207 zcmV;=05Ja_iwFqZ<-=tF14&LpK~exkkGl@SFbqX^e+4rVC@m^X3?{f~q&%uLEv%^O z#?;6E;}lW0bL1=g8jbS1>#lrFGtga^B}+COL;>WmRmo0gaTKhwjjV+bpcFFI6X?bg z24=xnYsZv>L6VhPm%gWgwW%w%I4&%*!k{)IQ~q;SKO?r=%!iv!2eS-JATi$0F72QJ;{3t_yGN5 Jyvrp4007xaULybi literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/KPOINTS b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/KPOINTS deleted file mode 100644 index 0850ff34fa..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 691 / number of atoms -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..985430f1b30179c921a52d2b25ab7faef9704fa3 GIT binary patch literal 91 zcmV-h0HpsPiwFqZ<-=tF14~d(NlsK#04u1>O)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIX#G*r-6$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 0.0000000000000000 -0.0000000000000000 5.4378483500000003 0.0000000000000000 -0.0000000000000000 0.0000000000000000 5.4378483500000003 -Si -7 -direct -0.2450461460000000 0.7549538540000000 0.2450461460000000 Si -0.0000000000000000 0.0000000000000000 0.5000000000000000 Si -0.2450461460000000 0.2450461460000000 0.7549538540000000 Si -0.0000000000000000 0.5000000000000000 0.0000000000000000 Si -0.7549538540000000 0.7549538540000000 0.7549538540000000 Si -0.5000000000000000 0.0000000000000000 0.0000000000000000 Si -0.7549538540000000 0.2450461460000000 0.2450461460000000 Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POSCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..edf7799ab01f598af2959c1fbbd34e48455fbf9b GIT binary patch literal 142 zcmV;90CE2xiwFqZ<-=tF15i&>LqSpim5@OWfFKM6?|p?YAVpe=@8AjQfvfTVk>G&@ zYEpaL?CiG9MZh}*b`&I03XJcB1sx8fNT9e(SsG}{f?Po0DA&2)HDo15ik@N*5vGkp wV(QZ5sv))o(D5iWR_V2@^3^+)D6YmT$62JtT1tNOT3%4u2TK_W`eOnB08`mNp8x;= literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POTCAR.spec b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q2_3/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/outputs/POTCAR.spec b/tests/test_data/vasp/Si_config_coord/static_q2_3/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_3/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_3/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_config_coord/static_q2_3/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_4/inputs/INCAR b/tests/test_data/vasp/Si_config_coord/static_q2_4/inputs/INCAR deleted file mode 100644 index e9cbfdc68f..0000000000 --- a/tests/test_data/vasp/Si_config_coord/static_q2_4/inputs/INCAR +++ /dev/null @@ -1,23 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -ENAUG = 1360.0 -ENCUT = 500 -GGA = Ps -ISMEAR = 0 -ISPIN = 2 -LAECHG = False -LASPH = True -LCHARG = True -LELF = False -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = True -MAGMOM = 7*0.0 -NELECT = 27.0 -NELM = 200 -NELMIN = 6 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_config_coord/static_q2_4/inputs/INCAR.gz b/tests/test_data/vasp/Si_config_coord/static_q2_4/inputs/INCAR.gz new file mode 100644 index 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100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_1/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_1/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_1/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_1/outputs/POTCAR.spec b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_1/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_1/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap1/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_double_relax_swaps/swap1/relax_2/inputs/INCAR b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/INCAR deleted file mode 100644 index d810e69c77..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/INCAR +++ /dev/null @@ -1,23 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.02 -ENAUG = 1360.0 -ENCUT = 680.0 -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = False -LELF = True -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = False -MAGMOM = 2*-0.0 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/INCAR.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..53c516eb75b23558ee1849a97c55560ada8b9d19 GIT binary patch literal 213 zcmV;`04o0?R1hy}yYspXco2>lH2sha_D}Y)YRQYZ%7FI(P?hh(H z2llP70Pb05>?AnCp!ZA39skP~scLjid@qxz@0x_F!C-#NJU>FRbt*Z&MH~`+IJ3T< z=U@Y&m59sy0(*@`$4*ew1`PLKmpgQIE&+zRwf%Y#hpg P^q24jQY#0(DggihPG4pT literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/KPOINTS b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/KPOINTS deleted file mode 100644 index 0983c1647f..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -Regular 4 x 4 x 4 mesh centered at Gamma -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/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_double_relax_swaps/swap1/relax_2/inputs/POSCAR b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/POSCAR deleted file mode 100644 index 6bcf115f94..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap1/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/swap1/relax_2/inputs/POSCAR.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap1/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/swap1/relax_2/inputs/POTCAR.spec b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap1/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/swap1/relax_2/outputs/POTCAR.spec b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap1/relax_2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/inputs/INCAR b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/inputs/INCAR deleted file mode 100644 index d010e3cb4e..0000000000 --- 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a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/outputs/POTCAR.spec b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_1/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/INCAR b/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/INCAR deleted file mode 100644 index d810e69c77..0000000000 --- a/tests/test_data/vasp/Si_double_relax_swaps/swap2/relax_2/inputs/INCAR +++ /dev/null @@ -1,23 +0,0 @@ -ALGO = Fast -EDIFF = 1e-05 -EDIFFG = -0.02 -ENAUG = 1360.0 -ENCUT = 680.0 -IBRION = 2 -ISIF = 3 -ISMEAR = -5 -ISPIN = 2 -LAECHG = True -LASPH = True -LCHARG = False -LELF = True -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = False -MAGMOM = 2*-0.0 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.05 diff --git 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--git a/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic/elastic_relax_1_6/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${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 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$fNbqi+(Q4G6>{~Rk9>>XQBNb+C;SwUM`Pm W_#L5R>&r;BuHX;i>rZkt0RRB@GH0Ct literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic/elastic_relax_2_6/inputs/KPOINTS b/tests/test_data/vasp/Si_elastic/elastic_relax_2_6/inputs/KPOINTS deleted file mode 100644 index 5a195a0bf8..0000000000 --- a/tests/test_data/vasp/Si_elastic/elastic_relax_2_6/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 7000 / number of atoms -0 -Gamma -9 9 9 diff --git 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b/tests/test_data/vasp/Si_elastic/tight_relax_2/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elastic/tight_relax_2/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elastic/tight_relax_2/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic/tight_relax_2/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${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;<_*`$f1-*Wm*6&Blo8aiu&r;BuHYA>zPpSx0RRB+`)Yas literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS deleted file mode 100644 index f6f3064e20..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -pymatgen with grid density = 100 / number of atoms -0 -Gamma -2 2 2 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/KPOINTS.gz new file mode 100644 index 0000000000000000000000000000000000000000..a58f2ceb5d3401c61576effaa9e50c807c778121 GIT binary patch literal 91 zcmV-h0HpsPiwFo%n^$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_2_6/inputs/POSCAR b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/POSCAR deleted file mode 100644 index 419d602615..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_2_6/inputs/POSCAR +++ /dev/null @@ -1,16 +0,0 @@ -Si8 -1.0 - 5.4229442218237667 0.0000000000000000 0.0000000000000003 - -0.0000000000000003 5.4502640129743263 0.0000000000000003 - 0.0000000000000000 0.0000000000000000 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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$YGEx9SE&xbFK;%IH008c%A?N@A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/POSCAR b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/POSCAR deleted file mode 100644 index da0af71c4d..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_3_6/inputs/POSCAR +++ /dev/null @@ -1,16 +0,0 @@ -Si8 -1.0 - 5.4774475432663188 0.0000000000000000 0.0000000000000003 - 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diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_4_6/inputs/POSCAR.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_4_6/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..f2a478ef1b6a69efd7304f05d18e4d18835639bb GIT binary patch literal 159 zcmV;Q0AT+giwFo%n^$H415i&>LqSpim65v*!!Qg5driRwBJd|!p2H&~Dbxnu9~Kt3Gaa^bF>$AoK`%)#(|+qW3DQdv%=DYw?sVv%O@h>K68y6v NIRL(y8G-@>003+kLeKyJ literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_4_6/inputs/POTCAR.spec b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_4_6/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_4_6/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_4_6/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_4_6/inputs/POTCAR.spec.gz new file mode 100644 index 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a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_5_6/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_5_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_6_6/inputs/KPOINTS b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_6_6/inputs/KPOINTS deleted file mode 100644 index f6f3064e20..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/elastic_relax_6_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_6_6/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_elastic_fail/elastic_relax_6_6/inputs/KPOINTS.gz new file mode 100644 index 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+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/tight_relax_1/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_elastic_fail/tight_relax_1/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/tight_relax_1/inputs/POSCAR b/tests/test_data/vasp/Si_elastic_fail/tight_relax_1/inputs/POSCAR deleted file mode 100644 index 4235d2a689..0000000000 --- a/tests/test_data/vasp/Si_elastic_fail/tight_relax_1/inputs/POSCAR +++ /dev/null @@ -1,16 +0,0 @@ -Si8 -1.0 - 5.4687279953829524 0.0000000000000000 0.0000000000000003 - -0.0000000000000003 5.4687279953829524 0.0000000000000003 - 0.0000000000000000 0.0000000000000000 5.4687279953829524 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@@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_T=100.0/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/inputs/INCAR b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/inputs/INCAR deleted file mode 100644 index d67fc38ac6..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Normal -EDIFF = 1e-05 -ENAUG = 1360.0 -ENCUT = 680.0 -ICHARG = 11 -ISMEAR = -5 -ISPIN = 1 -ISYM = 2 -LAECHG = True -LASPH = True -LCHARG = False -LELF = True -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = False -NBANDS = 10 -NCORE = 4 -NEDOS = 4352 -NELM = 200 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/inputs/INCAR.gz 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--git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/outputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/non-scf_uniform_bulk_supercell/outputs/POTCAR.spec.gz new file mode 100644 index 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a/tests/test_data/vasp/Si_elph_renorm/static/inputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/static/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/static/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${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 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/INCAR b/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/INCAR deleted file mode 100644 index 3334506029..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/INCAR +++ /dev/null @@ -1,20 +0,0 @@ -ALGO = Normal -EDIFF = 1e-05 -ENAUG = 1360.0 -ENCUT = 680.0 -ISMEAR = -5 -ISPIN = 1 -LAECHG = True -LASPH = True -LCHARG = True -LELF = True -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -NCORE = 4 -NELM = 200 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/INCAR.gz b/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..8349cae5f0196e258811cede56c0e0a087e6b539 GIT binary patch literal 191 zcmV;w06_mAiwFqZ<-=tF14&LpK~exkkGl?oFbqZad<8!M3T;7MI=HC=k@7$xKv#s= zs4CI&|8lS&n`FuB=y$ftVEZO)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIWKFjvr5$SciFN-a{zPg6)N$YGE)FTE&%4o;5R`4003l~Bt-xK literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/POSCAR b/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/POSCAR deleted file mode 100644 index 78ef52a18a..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 3.866975 -Si -2 -direct -0.250848 0.237805 0.252132 Si --0.000848 0.012195 -0.002132 Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/POSCAR.gz b/tests/test_data/vasp/Si_elph_renorm/static_T=0.0/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..ef519e343cf8b7d85e3b069c39696019f539e749 GIT binary patch literal 126 zcmV-^0D=D>iwFqZ<-=tF15i&>LqSpiMU2Z4gg^*H??gcYQha29I1EAeFxM^fFUQ$h z<E(R89T7^d9VWBU2lS&n`FuB=y$ftVEZO)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIWKFjvr5$SciFN-a{zPg6)N$YGE)FTE&%4o;5R`4003l~Bt-xK literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POSCAR b/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POSCAR deleted file mode 100644 index 9aef4b6742..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 3.866975 -Si -2 -direct -0.250848 0.237797 0.252134 Si --0.000848 0.012203 -0.002134 Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POSCAR.gz b/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..a38bdf99095cbbb84002c013d4f5a40a729dbfb4 GIT binary patch literal 126 zcmV-^0D=D>iwFqZ<-=tF15i&>LqSpiMU24>12G5$|5QN(L9o~c>bMe;Jp7H)zv6S0 z3$NAAEXM?yD7kpctYj74$0p^gi-pYws@TPPc;JsN`3f#MMn$J%66i5s&-;66=$h?( g4v(lfLx*|erQP=Ui`4*i-qnwP059H2ucH6}0Q?0z^#A|> literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/outputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/static_T=100.0/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/INCAR b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/INCAR deleted file mode 100644 index 3334506029..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/INCAR +++ /dev/null @@ -1,20 +0,0 @@ -ALGO = Normal -EDIFF = 1e-05 -ENAUG = 1360.0 -ENCUT = 680.0 -ISMEAR = -5 -ISPIN = 1 -LAECHG = True -LASPH = True -LCHARG = True -LELF = True -LMIXTAU = True -LORBIT = 11 -LREAL = False -LVTOT = True -LWAVE = False -NCORE = 4 -NELM = 200 -NSW = 0 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/INCAR.gz b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..8349cae5f0196e258811cede56c0e0a087e6b539 GIT binary patch literal 191 zcmV;w06_mAiwFqZ<-=tF14&LpK~exkkGl?oFbqZad<8!M3T;7MI=HC=k@7$xKv#s= zs4CI&|8lS&n`FuB=y$ftVEZO)N=I%~L4PEXhzvFUm|&NJ-5r&Mc`^ xuvIWKFjvr5$SciFN-a{zPg6)N$YGE)FTE&%4o;5R`4003l~Bt-xK literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POSCAR b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POSCAR deleted file mode 100644 index 5015e87985..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 3.866975 -Si -2 -direct -0.245521 0.250000 0.252240 Si -0.000000 0.000000 0.000000 Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POSCAR.gz b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..b56d5b83f3380144e28a27ca79b3e4822df0c7e7 GIT binary patch literal 118 zcmV-+0Ezz}iwFqZ<-=tF15i&>LqSpiWsI>6fG`XMdry%GtoR)#@f;ZeDAFSK7ZyUH z;H%f)>Bj^KXHwSEyZ4kiKS{!_v9-V=74At{tZBoCmb{8`uhpB;m;~DAd2Cl`C}xn* YV6P7YN=~8uPgV(f1OD@HFQEVc0IVA{bpQYW literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/static_bulk_supercell/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${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 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b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/POSCAR deleted file mode 100644 index 6bcf115f94..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/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_elph_renorm/supercell_electron_phonon_displacements/inputs/POSCAR.gz b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/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_elph_renorm/supercell_electron_phonon_displacements/inputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/inputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/outputs/POTCAR.spec b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/outputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_elph_renorm/supercell_electron_phonon_displacements/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${vty86aY1S_1NXTnObpxwfk&Ac7#IN5V+x!A literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_hse_band_structure/hse_band_structure_line/inputs/INCAR b/tests/test_data/vasp/Si_hse_band_structure/hse_band_structure_line/inputs/INCAR deleted file mode 100644 index b376ede50e..0000000000 --- a/tests/test_data/vasp/Si_hse_band_structure/hse_band_structure_line/inputs/INCAR +++ /dev/null @@ -1,26 +0,0 @@ -ALGO = All -EDIFF = 1e-05 -ENAUG = 1360.0 -ENCUT = 680.0 -GGA = Pe -HFSCREEN = 0.2 -ISMEAR = 0 -ISPIN = 1 -LAECHG = True -LASPH = True -LCHARG = False -LELF = True -LHFCALC = True -LMIXTAU = True -LORBIT = 11 -LREAL = Auto -LVTOT = True -LWAVE = False -NBANDS = 11 -NCORE = 4 -NELM = 200 -NELMIN = 5 -NSW = 0 -PREC = Accurate -PRECFOCK = Fast -SIGMA = 0.01 diff --git a/tests/test_data/vasp/Si_hse_band_structure/hse_band_structure_line/inputs/INCAR.gz b/tests/test_data/vasp/Si_hse_band_structure/hse_band_structure_line/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..29e1312ed244bd436d8a482ba2b298bd2e4f84d6 GIT binary patch literal 231 zcmV;!s6 zD7Q$JAbJ1px{`16dDf#D3^wh)cDO7+7jF#fZhliopoo(ddOxYXV${>fc={Bw7FiE7 zI8$^cicD&M0AG5-EWmQ`^4vi{(oUkr=QcBy!8OnhvsmW7ycj8%W;vrV=!U)j8F6Zu z^4UwDj`K5NkPX}V3*kDZv0dHpN-aH}F<#35pQuw7=K~^zp2b0_Dr@H>#B!@EhD=fc hACK*MU+2mu>F*l)TA_H`V;!$L_ybY95iLvs0064kZaM$} literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_hse_band_structure/hse_band_structure_line/inputs/KPOINTS 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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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= False -LVTOT = True -LWAVE = False -MAGMOM = 2*0.6 -NCORE = 4 -NELM = 200 -NSW = 0 -PREC = Accurate -PRECFOCK = Fast -SIGMA = 0.2 diff --git a/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/INCAR.gz b/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..8b1848aa86d9df87c9cb82f9e4846993104781cb GIT binary patch literal 241 zcmVF?nfN95YcdZ-73#8p9BA4^soRRdQTUJ;qHiAaieCx7Z*MT|I{&Or4nwL(=r#5rO6Sc^qwBD9|-`H*d$9*W_2RJgd r%^0|NE^mM_P+0^om&ZEamulhpv0iq&L)6mZ^Gp5#98sXqU;zLCALDNI literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/POSCAR b/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/POSCAR deleted file mode 100644 index 6bcf115f94..0000000000 --- a/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.348898 0.000000 1.933487 -1.116299 3.157372 1.933487 -0.000000 0.000000 3.866975 -Si -2 -direct -0.250000 0.250000 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a/tests/test_data/vasp/Si_multi_md/molecular_dynamics_3/outputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_multi_md/molecular_dynamics_3/outputs/POTCAR.spec.gz new file mode 100644 index 0000000000000000000000000000000000000000..03d35c79c09925767ec50b40dc6e5673998f73e5 GIT binary patch literal 35 qcmb2|=HR&V^l&NzbAW${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 a/tests/test_data/vasp/Si_old_double_relax/inputs/INCAR.gz b/tests/test_data/vasp/Si_old_double_relax/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..c56aca9fa3946c73b5fd5f48117ccb20d019574c GIT binary patch literal 173 zcmV;e08;-SiwFqZ<-=tF14&LpK~exEj=KtjKoCXy`3mbmWY%E7BE@Ld&A>inO|%xV z3k0J6e`aHM4%~ZZ$eNJdvUXZG(06WI5zG-$f%eVoDOwf?Tt^OGqyTOn6pf$)?m6Wz z0!~vDJeR^9A4wZx&1pd?uu+p0q<#B<9cj@2tM7FIN5%!08Yj%J;I&Pn5W)AOP*p(} bb(6~Tynm-{fu4<{O)N=I%~Js4)S|?a)D#8p0Dn)vkYI)K z%#sX+^rFlZg_P91;>?mt1zQC(BLf9}g~XElTrLAH_r%=XL@o;jAmjo75Jy~gNB{r; D^q42} literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_old_double_relax/inputs/POSCAR b/tests/test_data/vasp/Si_old_double_relax/inputs/POSCAR deleted file mode 100644 index 776d5e7694..0000000000 --- a/tests/test_data/vasp/Si_old_double_relax/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 -3.325489 0.000000 1.919972 -1.108496 3.135301 1.919972 -0.000000 0.000000 3.839943 -Si -2 -direct -0.875000 0.875000 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 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 - 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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 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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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= 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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b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/INCAR deleted file mode 100644 index 8493116db2..0000000000 --- a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/INCAR +++ /dev/null @@ -1,24 +0,0 @@ -ALGO = Fast -EDIFF = 1e-07 -EDIFFG = -0.001 -ENAUG = 1360.0 -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 = 2*0.0 -NELM = 200 -NSW = 99 -PREC = Accurate -SIGMA = 0.05 diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/INCAR.gz b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/INCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..af18d8d12604507893e4eb3c223fba47d755ca8c GIT binary patch literal 216 zcmV;}04M(+iwFqZ<-=tF14&LpK~exskHHRtFbsz8eG1PenoWbogNKS`G}#y#1HBr< z&6CLc+erf6zHj~0^+#*`>bxo*!w2ZfMIoa5jXF+dL^o=ylm@D>O{(_?c@WLpD0);1 zj6tD#0KNqFmGBO@;k0Wn;0Qz7lL^;6jV)4Mn%~c_p%-oHQY^klk-Wt4HzQjt;`ko1 zoufWnIGv$2*g$BPU>ALyV>j$*9yv75yL84nHL1w{M2b|+P3UxjI#4cz&*%7le0pfu SxYSYd8GHeIfB?!g0RRBjvu1Pv literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/KPOINTS b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/KPOINTS deleted file mode 100644 index 0983c1647f..0000000000 --- a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -Regular 4 x 4 x 4 mesh centered at Gamma -0 -Gamma -4 4 4 diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/KPOINTS.gz b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/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_phonons_4/tight_relax_2/inputs/POSCAR b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/POSCAR deleted file mode 100644 index de87a6ba96..0000000000 --- a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ -Si2 -1.0 - 0.0000000000000000 2.7178629999999999 2.7178629999999999 - 2.7178629999999999 -0.0000000000000000 2.7178629999999999 - 2.7178629999999999 2.7178629999999999 0.0000000000000000 -Si -2 -direct - 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Si - 0.2500000000000000 0.2500000000000000 0.2500000000000000 Si diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/POSCAR.gz b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/POSCAR.gz new file mode 100644 index 0000000000000000000000000000000000000000..f0dc544306979c39489524ca2485b1ce9e4252c7 GIT binary patch literal 103 zcmV-t0GR(DiwFqZ<-=tF15i&>LqSpi3(hp+GSoBRQczGZ&@(^-KtTl~J##~I3o|22 zIKVE-g-fk2vF7450f#82xm>}STt-|enMJ9|B{+SA!#!9;fu?~aj7+g9CsGt>2mnPm J7dK=9006Z`B*Xv! literal 0 HcmV?d00001 diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/POTCAR.spec b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/POTCAR.spec +++ /dev/null @@ -1 +0,0 @@ -Si diff --git a/tests/test_data/vasp/Si_phonons_4/tight_relax_2/inputs/POTCAR.spec.gz b/tests/test_data/vasp/Si_phonons_4/tight_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_phonons_4/tight_relax_2/outputs/POTCAR.spec b/tests/test_data/vasp/Si_phonons_4/tight_relax_2/outputs/POTCAR.spec deleted file mode 100644 index e267321d2c..0000000000 --- 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 53538e161a..0000000000 --- a/tests/test_data/vasp/matpes_static_flow/r2scan_static/inputs/INCAR +++ /dev/null @@ -1,20 +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 -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 81a41661c2..afd29db825 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -5,11 +5,13 @@ 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 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 pbc_diff +from pymatgen.io.vasp.sets import VaspInputSet +from pymatgen.util.coord import find_in_coord_list_pbc from pytest import MonkeyPatch import atomate2.vasp.jobs.base @@ -28,6 +30,10 @@ _FAKE_RUN_VASP_KWARGS: dict[str, dict] = {} +def zpath(path: str | Path) -> Path: + return Path(monty_zpath(str(path))) + + @pytest.fixture(scope="session") def vasp_test_dir(test_dir): return test_dir / "vasp" @@ -111,14 +117,14 @@ 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(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) @@ -190,8 +196,8 @@ 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} @@ -209,8 +215,10 @@ 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( @@ -223,8 +231,7 @@ 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( @@ -234,8 +241,8 @@ 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") @@ -247,18 +254,27 @@ 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 + + # 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 + 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() 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}" @@ -266,25 +282,21 @@ 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}" + "POTCAR files are inconsistent: " + f"{potcars['reference']} != {potcars['user']}" ) @@ -299,8 +311,8 @@ 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 ae80d6b30b..fb688df7d2 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_electrode.py b/tests/vasp/flows/test_electrode.py index 49c18ec005..de59e8dac9 100644 --- a/tests/vasp/flows/test_electrode.py +++ b/tests/vasp/flows/test_electrode.py @@ -24,6 +24,7 @@ def test_electrode_makers(mock_vasp, clean_dir, test_dir, mock_jobflow_settings) from jobflow import OutputReference, run_locally from monty.serialization import loadfn from pymatgen.core import Structure + from pymatgen.io.vasp.sets import MPScanRelaxSet, MPScanStaticSet from atomate2.vasp.flows.core import RelaxMaker, StaticMaker from atomate2.vasp.flows.electrode import ElectrodeInsertionMaker @@ -31,10 +32,6 @@ def test_electrode_makers(mock_vasp, clean_dir, test_dir, mock_jobflow_settings) update_user_incar_settings, update_user_kpoints_settings, ) - from atomate2.vasp.sets.mp import ( - MPMetaGGARelaxSetGenerator, - MPMetaGGAStaticSetGenerator, - ) # mock the default setting # mapping from job name to directory containing test files @@ -67,9 +64,9 @@ def test_electrode_makers(mock_vasp, clean_dir, test_dir, mock_jobflow_settings) # create the workflow struct = Structure.from_file(test_dir / "vasp/H_Graphite/C4.vasp") h_entry = loadfn(test_dir / "vasp/H_Graphite/H_entry.json") - single_relax_maker = RelaxMaker(input_set_generator=MPMetaGGARelaxSetGenerator()) + single_relax_maker = RelaxMaker(input_set_generator=MPScanRelaxSet()) static_maker = StaticMaker( - input_set_generator=MPMetaGGAStaticSetGenerator(), task_document_kwargs={} + input_set_generator=MPScanStaticSet(), task_document_kwargs={} ) maker = ElectrodeInsertionMaker( 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..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" + 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..6fab3152c4 100644 --- a/tests/vasp/flows/test_mp.py +++ b/tests/vasp/flows/test_mp.py @@ -11,7 +11,6 @@ MPMetaGGADoubleRelaxStaticMaker, ) from atomate2.vasp.jobs.mp import MPMetaGGARelaxMaker, MPPreRelaxMaker -from atomate2.vasp.sets.mp import MPMetaGGARelaxSetGenerator @pytest.mark.parametrize("name", ["test", None]) @@ -52,18 +51,12 @@ 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) # generate flow - flow = MPMetaGGADoubleRelaxStaticMaker( - relax_maker2=MPMetaGGARelaxMaker( - # TODO write better test for bandgap_tol since it isn't actually used by - # mock_vasp. this just tests it can be passed without error - input_set_generator=MPMetaGGARelaxSetGenerator(bandgap_tol=0.1) - ) - ).make(si_struct) + flow = MPMetaGGADoubleRelaxStaticMaker().make(si_struct) # ensure flow runs successfully responses = run_locally(flow, create_folders=True, ensure_success=True) @@ -82,7 +75,7 @@ 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 +98,7 @@ 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 42e4aaf237..b079cbad0e 100644 --- a/tests/vasp/jobs/test_matpes.py +++ b/tests/vasp/jobs/test_matpes.py @@ -2,13 +2,10 @@ from emmet.core.tasks import TaskDoc from jobflow import run_locally from pymatgen.core import Structure +from pymatgen.io.vasp.sets import MatPESStaticSet from atomate2.vasp.jobs.base import BaseVaspMaker from atomate2.vasp.jobs.matpes import MatPesGGAStaticMaker, MatPesMetaGGAStaticMaker -from atomate2.vasp.sets.matpes import ( - MatPesGGAStaticSetGenerator, - MatPesMetaGGAStaticSetGenerator, -) expected_incar = { "ALGO": "Normal", @@ -26,6 +23,7 @@ "LORBIT": 11, "LREAL": False, "LWAVE": False, + "MAGMOM": [0.6, 0.6], "NELM": 200, "NSW": 0, "PREC": "Accurate", @@ -71,13 +69,19 @@ def test_matpes_static_maker_default_values(maker_cls: BaseVaspMaker): maker = maker_cls() is_meta = "Meta" in maker_cls.__name__ assert maker.name == f"MatPES {'meta-' if is_meta else ''}GGA static" - assert isinstance( - maker.input_set_generator, - MatPesMetaGGAStaticSetGenerator if is_meta else MatPesGGAStaticSetGenerator, - ) + assert isinstance(maker.input_set_generator, MatPESStaticSet) + if is_meta: + assert ( + maker.input_set_generator._config_dict[ # noqa: SLF001 + "INCAR" + ].get("METAGGA") + == "R2SCAN" + ) 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): @@ -85,7 +89,7 @@ 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 @@ -108,7 +112,7 @@ 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 cfc7a5349f..1b09858c76 100644 --- a/tests/vasp/jobs/test_mp.py +++ b/tests/vasp/jobs/test_mp.py @@ -2,6 +2,7 @@ from emmet.core.tasks import TaskDoc from jobflow import run_locally from pymatgen.core import Structure +from pymatgen.io.vasp.sets import MPScanRelaxSet from atomate2.vasp.jobs.mp import ( MPGGARelaxMaker, @@ -9,7 +10,6 @@ MPMetaGGAStaticMaker, MPPreRelaxMaker, ) -from atomate2.vasp.sets.mp import MPMetaGGARelaxSetGenerator expected_incar = { "ISIF": 3, @@ -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 @@ -58,7 +58,9 @@ 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=MPScanRelaxSet( + bandgap=0.8249, user_incar_settings={"LWAVE": True, "LCHARG": True} + ) ).make(si_struct) # ensure flow runs successfully @@ -76,7 +78,7 @@ 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 @@ -87,7 +89,9 @@ 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=MPScanRelaxSet( + bandgap=0.4786, user_incar_settings={"LWAVE": True, "LCHARG": True} + ) ).make(si_struct) # ensure flow runs successfully @@ -105,13 +109,11 @@ 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 - fake_run_vasp_kwargs = { - key: {"incar_settings": ["LWAVE", "LCHARG"]} 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/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): diff --git a/tests/vasp/sets/test_matpes.py b/tests/vasp/sets/test_matpes.py index 869f2e8e98..06ee5fa0eb 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 ( @@ -14,7 +15,9 @@ [MatPesGGAStaticSetGenerator, MatPesMetaGGAStaticSetGenerator], ) def test_matpes_sets(set_generator: VaspInputGenerator) -> None: - matpes_set: VaspInputGenerator = set_generator() + with pytest.warns(FutureWarning): + matpes_set: VaspInputGenerator = set_generator() + assert {*matpes_set.as_dict()} >= { "@class", "@module", @@ -29,7 +32,7 @@ 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", @@ -39,13 +42,12 @@ 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.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.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..de35f6f05c 100644 --- a/tests/vasp/sets/test_mp.py +++ b/tests/vasp/sets/test_mp.py @@ -21,7 +21,8 @@ ], ) def test_mp_sets(set_generator: VaspInputGenerator) -> None: - mp_set: VaspInputGenerator = set_generator() + with pytest.warns(FutureWarning): + mp_set: VaspInputGenerator = set_generator() assert {*mp_set.as_dict()} >= { "@class", "@module", @@ -36,7 +37,7 @@ 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 +53,12 @@ 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.force_gamma is True + assert mp_set.auto_kspacing is ("Meta" in set_generator.__name__) 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.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 deleted file mode 100644 index 4c652cd75d..0000000000 --- a/tests/vasp/test_base.py +++ /dev/null @@ -1,60 +0,0 @@ -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 -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 - assert all(isinstance(handler, ErrorHandler) for handler in DEFAULT_HANDLERS) diff --git a/tests/vasp/test_run.py b/tests/vasp/test_run.py new file mode 100644 index 0000000000..b0137beb7c --- /dev/null +++ b/tests/vasp/test_run.py @@ -0,0 +1,10 @@ +from __future__ import annotations + +from custodian.vasp.handlers import ErrorHandler + +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 5d4243356b..867562a9d2 100644 --- a/tests/vasp/test_sets.py +++ b/tests/vasp/test_sets.py @@ -1,8 +1,8 @@ import pytest from pymatgen.core import Lattice, Species, Structure +from pymatgen.io.vasp.sets import MPScanRelaxSet from atomate2.vasp.sets.core import StaticSetGenerator -from atomate2.vasp.sets.mp import MPMetaGGARelaxSetGenerator @pytest.fixture(scope="module") @@ -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( @@ -172,28 +172,30 @@ def test_set_u_params(structure, request) -> None: @pytest.mark.parametrize( - "bandgap, expected_params", + "bandgap, bandgap_tol, expected_params", [ - (0, {"KSPACING": 0.22, "ISMEAR": 2, "SIGMA": 0.2}), - (0.1, {"KSPACING": 0.26969561, "ISMEAR": -5, "SIGMA": 0.05}), - (1, {"KSPACING": 0.30235235, "ISMEAR": -5, "SIGMA": 0.05}), - (2, {"KSPACING": 0.34935513, "ISMEAR": -5, "SIGMA": 0.05}), - (5, {"KSPACING": 0.44, "ISMEAR": -5, "SIGMA": 0.05}), - (10, {"KSPACING": 0.44, "ISMEAR": -5, "SIGMA": 0.05}), + (0, 1.0e-4, {"KSPACING": 0.22, "ISMEAR": 2, "SIGMA": 0.2}), + (0.1, 1.0e-4, {"KSPACING": 0.26969561, "ISMEAR": -5, "SIGMA": 0.05}), + (0.1, 0.1, {"KSPACING": 0.22, "ISMEAR": 2, "SIGMA": 0.2}), + (0.1, 0.2, {"KSPACING": 0.22, "ISMEAR": 2, "SIGMA": 0.2}), + (1, 1.0e-4, {"KSPACING": 0.30235235, "ISMEAR": -5, "SIGMA": 0.05}), + (2, 1.0e-4, {"KSPACING": 0.34935513, "ISMEAR": -5, "SIGMA": 0.05}), + (5, 1.0e-4, {"KSPACING": 0.44, "ISMEAR": -5, "SIGMA": 0.05}), + (10, 1.0e-4, {"KSPACING": 0.44, "ISMEAR": -5, "SIGMA": 0.05}), ], ) -def test_set_kspacing_and_auto_ismear( - struct_no_magmoms, bandgap, expected_params, monkeypatch +def test_set_kspacing_bandgap_tol_and_auto_ismear( + struct_no_magmoms, bandgap, bandgap_tol, expected_params, monkeypatch ): - static_set = MPMetaGGARelaxSetGenerator(auto_ismear=True, auto_kspacing=True) - - incar = static_set._get_incar( # noqa: SLF001 + static_set = MPScanRelaxSet( + auto_ismear=True, + auto_kspacing=True, structure=struct_no_magmoms, - kpoints=None, - previous_incar=None, - incar_updates={}, bandgap=bandgap, + bandgap_tol=bandgap_tol, ) + incar = static_set.incar + actual = {key: incar[key] for key in expected_params} assert actual == pytest.approx(expected_params)