Support Pymatgen-style VASP input sets

CHANGELOG.md

@@ -493,7 +493,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 ### Fixed
 
 - VASP: Fixed a scenario where SIGMA was set to 0.05 if the user provided SIGMA > 0.05. This was supposed to happen when ISMEAR = 0 but was previously done when ISMEAR = -5, which is not influenced by SIGMA.
-- Fixed `mp_relax_flow` to use a `#!Python @flow` decorator instead of `#!Python @job`
+- Fixed `mp_metagga_relax_flow` to use a `#!Python @flow` decorator instead of `#!Python @job`
 - Fixed the Q-Chem Quasi-IRC job to run as one `#!Python @job` instead of two.
 
 ## [0.2.3]

docs/dev/recipes/flows.md

@@ -12,7 +12,7 @@ A flow is a Python function decorated by `#!Python @flow` that contains a collec
 
 ### Production Example
 
-A simple, representative flow can be found in [quacc.recipes.vasp.mp.mp_relax_flow][].
+A simple, representative flow can be found in [quacc.recipes.vasp.mp.mp_metagga_relax_flow][].
 
 !!! Note
 

docs/user/recipes/recipes_list.md

@@ -229,18 +229,19 @@ The list of available quacc recipes is shown below. The "Req'd Extras" column sp
 
 <center>
 
-| Name                    | Decorator        | Documentation                                   | Req'd Extras |
-| ----------------------- | ---------------- | ----------------------------------------------- | ------------ |
-| VASP Static             | `#!Python @job`  | [quacc.recipes.vasp.core.static_job][]          |              |
-| VASP Relax              | `#!Python @job`  | [quacc.recipes.vasp.core.relax_job][]           |              |
-| VASP Double Relax       | `#!Python @job`  | [quacc.recipes.vasp.core.double_relax_job][]    |              |
-| VASP Slab Static        | `#!Python @job`  | [quacc.recipes.vasp.slabs.static_job][]         |              |
-| VASP Slab Relax         | `#!Python @job`  | [quacc.recipes.vasp.slabs.relax_job][]          |              |
-| VASP Bulk to Slabs      | `#!Python @flow` | [quacc.recipes.vasp.slabs.bulk_to_slabs_flow][] |              |
-| VASP Slab to Adsorbates | `#!Python @flow` | [quacc.recipes.vasp.slabs.slab_to_ads_flow][]   |              |
-| VASP MP Prerelax        | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_relax_job][]          |              |
-| VASP MP Relax           | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_relax_job][]          |              |
-| VASP MP Relax Workflow  | `#!Python @flow` | [quacc.recipes.vasp.mp.mp_relax_flow][]         |              |
-| VASP QMOF Relax         | `#!Python @job`  | [quacc.recipes.vasp.qmof.qmof_relax_job][]      |              |
+| Name                            | Decorator        | Documentation                                   | Req'd Extras |
+| ------------------------------- | ---------------- | ----------------------------------------------- | ------------ |
+| VASP Static                     | `#!Python @job`  | [quacc.recipes.vasp.core.static_job][]          |              |
+| VASP Relax                      | `#!Python @job`  | [quacc.recipes.vasp.core.relax_job][]           |              |
+| VASP Double Relax               | `#!Python @job`  | [quacc.recipes.vasp.core.double_relax_job][]    |              |
+| VASP Slab Static                | `#!Python @job`  | [quacc.recipes.vasp.slabs.static_job][]         |              |
+| VASP Slab Relax                 | `#!Python @job`  | [quacc.recipes.vasp.slabs.relax_job][]          |              |
+| VASP Bulk to Slabs              | `#!Python @flow` | [quacc.recipes.vasp.slabs.bulk_to_slabs_flow][] |              |
+| VASP Slab to Adsorbates         | `#!Python @flow` | [quacc.recipes.vasp.slabs.slab_to_ads_flow][]   |              |
+| VASP MP Meta-GGA Prerelax       | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_metagga_relax_job][]  |              |
+| VASP MP Meta-GGA Relax          | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_metagga_relax_job][]  |              |
+| VASP MP Meta-GGA Static         | `#!Python @job`  | [quacc.recipes.vasp.mp.mp_metagga_static_job][] |              |
+| VASP MP Meta-GGA Relax Workflow | `#!Python @flow` | [quacc.recipes.vasp.mp.mp_metagga_relax_flow][] |              |
+| VASP QMOF Relax                 | `#!Python @job`  | [quacc.recipes.vasp.qmof.qmof_relax_job][]      |              |
 
 </center>

src/quacc/calculators/vasp/params.py

@@ -7,6 +7,7 @@
 
 import numpy as np
 from ase.calculators.vasp import Vasp as Vasp_
+from pymatgen.io.ase import AseAtomsAdaptor
 
 from quacc.atoms.core import check_is_metal
 from quacc.utils.kpts import convert_pmg_kpts
@@ -15,6 +16,7 @@
     from typing import Any, Literal
 
     from ase.atoms import Atoms
+    from pymatgen.io.vasp.sets import DictSet
 
     from quacc.utils.kpts import PmgKpts
 
@@ -349,3 +351,49 @@ def set_pmg_kpts(
         user_calc_params["gamma"] = gamma
 
     return user_calc_params
+
+
+def get_pmg_input_set_params(dict_set: DictSet, atoms: Atoms) -> tuple[dict, Atoms]:
+    """
+    Convert a Pymatgen VASP input set into an ASE-compatible set of
+    calculator parameters.
+
+    Parameters
+    ----------
+    dict_set
+        The Pymatgen VASP input set.
+    atoms
+        The input atoms.
+
+    Returns
+    -------
+    dict
+        The ASE-compatible set of calculator parameters.
+    Atoms
+        The input atoms to match the pymatgen input set.
+    """
+    structure = AseAtomsAdaptor.get_structure(atoms)
+    pmg_input_set = dict_set(structure=structure, sort_structure=False)
+    incar_dict = {k.lower(): v for k, v in pmg_input_set.incar.items()}
+
+    potcar_symbols = pmg_input_set.potcar_symbols
+    potcar_setups = {symbol.split("_")[0]: symbol for symbol in potcar_symbols}
+    for k, v in potcar_setups.items():
+        if k in v:
+            potcar_setups[k] = v.split(k)[-1]
+
+    pp = pmg_input_set.potcar_functional.split("_")[0]
+
+    full_input_params = incar_dict | {"setups": potcar_setups, "pp": pp}
+
+    pmg_kpts = pmg_input_set.kpoints
+    if pmg_kpts is not None:
+        kpoints_dict = pmg_input_set.kpoints.as_dict()
+        full_input_params |= {
+            "kpts": kpoints_dict["kpoints"][0],
+            "gamma": kpoints_dict["generation_style"] == "Gamma",
+        }
+
+    return full_input_params, AseAtomsAdaptor().get_atoms(
+        pmg_input_set.poscar.structure
+    )

src/quacc/calculators/vasp/vasp.py

@@ -17,16 +17,19 @@
 from quacc.calculators.vasp.io import load_vasp_yaml_calc
 from quacc.calculators.vasp.params import (
     get_param_swaps,
+    get_pmg_input_set_params,
     remove_unused_flags,
     set_auto_dipole,
     set_pmg_kpts,
 )
 from quacc.schemas.prep import set_magmoms
+from quacc.utils.dicts import sort_dict
 
 if TYPE_CHECKING:
     from typing import Literal
 
     from ase.atoms import Atoms
+    from pymatgen.io.vasp.sets import DictSet
 
 
 class Vasp(Vasp_):
@@ -50,6 +53,7 @@ def __init__(
             | None
         ) = None,
         auto_dipole: bool | None = None,
+        pmg_input_set: DictSet | None = None,
         **kwargs,
     ) -> None:
         """
@@ -94,6 +98,9 @@ def __init__(
         auto_dipole
             If True, will automatically set dipole moment correction parameters
             based on the center of mass (in the c dimension by default).
+        pmg_input_set
+            A Pymatgen input set to use for the VASP calculation, taken from a
+            `pymatgen.io.vasp.sets.DictSet` object.
         **kwargs
             Additional arguments to be passed to the VASP calculator, e.g.
             `xc='PBE'`, `encut=520`. Takes all valid ASE calculator arguments.
@@ -132,6 +139,7 @@ def __init__(
         self.elemental_magmoms = elemental_magmoms
         self.pmg_kpts = pmg_kpts
         self.auto_dipole = auto_dipole
+        self.pmg_input_set = pmg_input_set
         self.kwargs = kwargs
 
         # Initialize for later
@@ -208,6 +216,14 @@ def _cleanup_params(self) -> None:
             msg = "Atoms object has a constraint that is not compatible with Custodian."
             raise ValueError(msg)
 
+        # Get Pymatgen VASP input set parameters
+        if self.pmg_input_set:
+            pmg_calc_params, self.input_atoms = get_pmg_input_set_params(
+                self.pmg_input_set, self.input_atoms
+            )
+        else:
+            pmg_calc_params = {}
+
         # Get user-defined preset parameters for the calculator
         if self.preset:
             calc_preset = load_vasp_yaml_calc(SETTINGS.VASP_PRESET_DIR / self.preset)[
@@ -218,7 +234,7 @@ def _cleanup_params(self) -> None:
 
         # Collect all the calculator parameters and prioritize the kwargs in the
         # case of duplicates.
-        self.user_calc_params = calc_preset | self.kwargs
+        self.user_calc_params = pmg_calc_params | calc_preset | self.kwargs
 
         # Allow the user to use setups='mysetups.yaml' to load in a custom
         # setups from a YAML file
@@ -271,4 +287,4 @@ def _cleanup_params(self) -> None:
         )
 
         # Remove unused INCAR flags
-        self.user_calc_params = remove_unused_flags(self.user_calc_params)
+        self.user_calc_params = sort_dict(remove_unused_flags(self.user_calc_params))