Merge pull request #673 from esoteric-ephemera/main

Ensure MP VASP sets don't use auto_ismear, few other fixes

src/atomate2/cp2k/sets/base.py

@@ -5,13 +5,13 @@
 import os
 from copy import deepcopy
 from dataclasses import dataclass, field
+from importlib.resources import files as get_mod_path
 from pathlib import Path
 from typing import Any
 
 import numpy as np
 from monty.io import zopen
 from monty.serialization import loadfn
-from pkg_resources import resource_filename
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.io.core import InputGenerator, InputSet
 from pymatgen.io.cp2k.inputs import (
@@ -29,8 +29,8 @@
 
 from atomate2 import SETTINGS
 
-_BASE_CP2K_SET = loadfn(resource_filename("atomate2.cp2k.sets", "BaseCp2kSet.yaml"))
-_BASE_GAPW_SET = loadfn(resource_filename("atomate2.cp2k.sets", "BaseAllSet.yaml"))
+_BASE_CP2K_SET = loadfn(get_mod_path("atomate2.cp2k.sets") / "BaseCp2kSet.yaml")
+_BASE_GAPW_SET = loadfn(get_mod_path("atomate2.cp2k.sets") / "BaseAllSet.yaml")
 
 
 class Cp2kInputSet(InputSet):

src/atomate2/vasp/sets/base.py

@@ -7,14 +7,14 @@
 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
 
 import numpy as np
 from monty.io import zopen
 from monty.serialization import loadfn
-from pkg_resources import resource_filename
 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
@@ -34,7 +34,7 @@
     from pymatgen.core import Structure
 
 
-_BASE_VASP_SET = loadfn(resource_filename("atomate2.vasp.sets", "BaseVaspSet.yaml"))
+_BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml")
 
 
 class VaspInputSet(InputSet):

src/atomate2/vasp/sets/matpes.py

@@ -7,10 +7,10 @@
 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 pkg_resources import resource_filename
 
 from atomate2.vasp.sets.base import VaspInputGenerator
 
@@ -21,10 +21,10 @@
 
 # POTCAR section comes from PARENT but atomate2 does not support inheritance yet
 _BASE_MATPES_PBE_STATIC_SET_NO_POTCAR = loadfn(
-    resource_filename("pymatgen.io.vasp", "MatPESStaticSet.yaml")
+    get_mod_path("pymatgen.io.vasp") / "MatPESStaticSet.yaml"
 )
 _POTCAR_BASE_FILE = f"{_BASE_MATPES_PBE_STATIC_SET_NO_POTCAR['PARENT']}.yaml"
-_POTCAR_SET = loadfn(resource_filename("pymatgen.io.vasp", _POTCAR_BASE_FILE))
+_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}
 
 

src/atomate2/vasp/sets/mp.py

@@ -9,10 +9,10 @@
 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 pkg_resources import resource_filename
 
 from atomate2.vasp.sets.core import RelaxSetGenerator, StaticSetGenerator
 
@@ -21,10 +21,10 @@
     from pymatgen.io.vasp import Outcar, Vasprun
 
 _BASE_MP_GGA_RELAX_SET = loadfn(
-    resource_filename("atomate2.vasp.sets", "BaseMPGGASet.yaml")
+    get_mod_path("atomate2.vasp.sets") / "BaseMPGGASet.yaml"
 )
 _BASE_MP_R2SCAN_RELAX_SET = loadfn(
-    resource_filename("atomate2.vasp.sets", "BaseMPR2SCANRelaxSet.yaml")
+    get_mod_path("atomate2.vasp.sets") / "BaseMPR2SCANRelaxSet.yaml"
 )
 
 
@@ -33,15 +33,19 @@ class MPGGARelaxSetGenerator(RelaxSetGenerator):
     """Class to generate MP-compatible VASP GGA relaxation input sets."""
 
     config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET)
+    auto_ismear: bool = False
     auto_kspacing: bool = True
+    inherit_incar: bool | None = False
 
 
 @dataclass
 class MPGGAStaticSetGenerator(StaticSetGenerator):
     """Class to generate MP-compatible VASP GGA static input sets."""
 
     config_dict: dict = field(default_factory=lambda: _BASE_MP_GGA_RELAX_SET)
+    auto_ismear: bool = False
     auto_kspacing: bool = True
+    inherit_incar: bool | None = False
 
     def get_incar_updates(
         self,
@@ -87,8 +91,10 @@ class MPMetaGGAStaticSetGenerator(StaticSetGenerator):
     """Class to generate MP-compatible VASP GGA static input sets."""
 
     config_dict: dict = field(default_factory=lambda: _BASE_MP_R2SCAN_RELAX_SET)
+    auto_ismear: bool = False
     auto_kspacing: bool = True
     bandgap_tol: float = 1e-4
+    inherit_incar: bool | None = False
 
     def get_incar_updates(
         self,
@@ -145,7 +151,9 @@ class MPMetaGGARelaxSetGenerator(RelaxSetGenerator):
 
     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,

tests/forcefields/flows/test_elastic.py

@@ -1,20 +1,32 @@
+from pathlib import Path
+
 from jobflow import run_locally
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
 from atomate2.common.schemas.elastic import ElasticDocument
 from atomate2.forcefields.flows.elastic import ElasticMaker
 from atomate2.forcefields.jobs import MACERelaxMaker
 
+_mace_model_path = (
+    f"{Path(__file__).parent.parent.parent}/test_data/forcefields/mace/MACE.model"
+)
+
 
 def test_elastic_wf_with_mace(clean_dir, si_structure):
     si_prim = SpacegroupAnalyzer(si_structure).get_primitive_standard_structure()
 
     job = ElasticMaker(
         bulk_relax_maker=MACERelaxMaker(
-            relax_cell=True, relax_kwargs={"fmax": 0.00001}
+            relax_cell=True,
+            relax_kwargs={"fmax": 0.00001},
+            model=_mace_model_path,
+            model_kwargs={"default_dtype": "float64"},
         ),
         elastic_relax_maker=MACERelaxMaker(
-            relax_cell=False, relax_kwargs={"fmax": 0.00001}
+            relax_cell=False,
+            relax_kwargs={"fmax": 0.00001},
+            model=_mace_model_path,
+            model_kwargs={"default_dtype": "float64"},
         ),
     ).make(si_prim)
 

tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/inputs/INCAR

@@ -3,7 +3,7 @@ EDIFF = 0.0001
 ENCUT = 520
 IBRION = 2
 ISIF = 3
-ISMEAR = 0
+ISMEAR = -5
 ISPIN = 2
 LASPH = True
 LORBIT = 11
@@ -14,4 +14,4 @@ MAGMOM = 2*0.6
 NELM = 100
 NSW = 99
 PREC = Accurate
-SIGMA = 0.2
+SIGMA = 0.05

tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/inputs/INCAR

@@ -22,4 +22,4 @@ MAGMOM = 2*0.6
 NELM = 200
 NSW = 99
 PREC = Accurate
-SIGMA = 0.2
+SIGMA = 0.05

tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/inputs/INCAR

@@ -5,7 +5,7 @@ ENAUG = 1360.0
 ENCUT = 680.0
 IBRION = 2
 ISIF = 3
-ISMEAR = -5
+ISMEAR = 0
 ISPIN = 2
 KSPACING = 0.28253269576667883
 LAECHG = True

tests/vasp/sets/test_mp.py

@@ -51,7 +51,7 @@ def test_mp_sets(set_generator: VaspInputGenerator) -> None:
         else "PBE"
     )
     assert mp_set.inherit_incar is False
-    assert mp_set.auto_ismear is True
+    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_lreal is False