add test for running without potcar library

Author: esoteric-ephemera

pymatgen/io/validation/check_kpoints_kspacing.py

@@ -67,12 +67,12 @@ def _get_valid_num_kpts(
             valid_kspacing = kspacing
             # number of kpoints along each of the three lattice vectors
             valid_num_kpts = np.prod(
-                get_kpoint_divisions_from_kspacing(vasp_files.user_input.structure, valid_kspacing)
+                get_kpoint_divisions_from_kspacing(vasp_files.user_input.structure, valid_kspacing), dtype=int
             )
         # If MP input set specifies a KPOINTS file
         elif vasp_files.valid_input_set.kpoints:
             valid_num_kpts = vasp_files.valid_input_set.kpoints.num_kpts or np.prod(
-                vasp_files.valid_input_set.kpoints.kpts[0]
+                vasp_files.valid_input_set.kpoints.kpts[0], dtype=int
             )
 
         return int(np.floor(int(valid_num_kpts) * self.kpts_tolerance))
@@ -115,17 +115,17 @@ def _check_kpoint_density(self, vasp_files: VaspFiles, reasons: list[str], warni
         # Checks should work regardless of whether vasprun was supplied.
         valid_num_kpts = self._get_valid_num_kpts(vasp_files)
         if vasp_files.actual_kpoints:
-            cur_num_kpts: int = max(  # type: ignore[assignment]
-                vasp_files.actual_kpoints.num_kpts,  # type: ignore[union-attr]
-                np.prod(vasp_files.actual_kpoints.kpts),  # type: ignore[union-attr]
-                len(vasp_files.actual_kpoints.kpts),  # type: ignore[union-attr]
-            )
+            if vasp_files.actual_kpoints.num_kpts <= 0:
+                cur_num_kpts = np.prod(vasp_files.actual_kpoints.kpts, dtype=int)
+            else:
+                cur_num_kpts = vasp_files.actual_kpoints.num_kpts
         else:
             cur_num_kpts = np.prod(
                 get_kpoint_divisions_from_kspacing(
                     vasp_files.user_input.structure,
                     vasp_files.user_input.incar.get("KSPACING", self.vasp_defaults["KSPACING"].value),
-                )
+                ),
+                dtype=int,
             )
 
         if cur_num_kpts < valid_num_kpts:

pymatgen/io/validation/common.py

@@ -5,14 +5,16 @@
 from functools import cached_property
 import hashlib
 from importlib import import_module
+from monty.serialization import loadfn
 import os
 import numpy as np
 from pathlib import Path
 from pydantic import BaseModel, Field, model_validator, model_serializer, PrivateAttr
 from typing import TYPE_CHECKING, Any, Optional
 
 from pymatgen.core import Structure
-from pymatgen.io.vasp import Incar, Kpoints, Poscar, Potcar, Outcar, Vasprun
+from pymatgen.io.vasp.inputs import POTCAR_STATS_PATH, Incar, Kpoints, Poscar, Potcar
+from pymatgen.io.vasp.outputs import Outcar, Vasprun
 from pymatgen.io.vasp.sets import VaspInputSet
 
 from pymatgen.io.validation.vasp_defaults import VaspParam, VASP_DEFAULTS_DICT
@@ -170,18 +172,49 @@ def from_vasp_input_set(cls, vis: VaspInputSet) -> Self:
         -----------
         VaspInputSafe
         """
-        new_vis = cls(
-            **{
-                k: getattr(vis, k)
-                for k in (
-                    "incar",
-                    "kpoints",
-                    "structure",
-                )
-            },
-            potcar=PotcarSummaryStats.from_file(vis.potcar),
-            potcar_functional=vis.potcar_functional,
+
+        cls_config: dict[str, Any] = {
+            k: getattr(vis, k)
+            for k in (
+                "incar",
+                "kpoints",
+                "structure",
+            )
+        }
+        try:
+            # Cleaner solution (because these map one POTCAR symbol to one POTCAR)
+            # Requires POTCAR library to be available
+            potcar: list[PotcarSummaryStats] = PotcarSummaryStats.from_file(vis.potcar)
+            potcar_functional = vis.potcar_functional
+
+        except FileNotFoundError:
+            # Fall back to pregenerated POTCAR meta
+            # Note that multiple POTCARs may use the same symbol / TITEL
+            # within a given release of VASP.
+
+            potcar_stats = loadfn(POTCAR_STATS_PATH)
+            potcar_functional = vis._config_dict["POTCAR_FUNCTIONAL"]
+            potcar = []
+            for ele in vis.structure.elements:
+                if potcar_symb := vis._config_dict["POTCAR"].get(ele.name):
+                    for titel_no_spc, potcars in potcar_stats[potcar_functional].items():
+                        for entry in potcars:
+                            if entry["symbol"] == potcar_symb:
+                                titel_comp = titel_no_spc.split(potcar_symb)
+
+                                potcar += [
+                                    PotcarSummaryStats(
+                                        titel=" ".join([titel_comp[0], potcar_symb, titel_comp[1]]),
+                                        lexch=entry.get("LEXCH"),
+                                        **entry,
+                                    )
+                                ]
+
+        cls_config.update(
+            potcar=potcar,
+            potcar_functional=potcar_functional,
         )
+        new_vis = cls(**cls_config)
         new_vis._pmg_vis = vis
         return new_vis
 

tests/conftest.py

@@ -8,8 +8,10 @@
 
 _test_dir = Path(__file__).parent.joinpath("test_files").resolve()
 
-FAKE_POTCAR_DIR = _test_dir / "vasp" / "fake_potcar"
-pytest.MonkeyPatch().setitem(PMG_SETTINGS, "PMG_VASP_PSP_DIR", str(FAKE_POTCAR_DIR))
+
+def set_fake_potcar_dir() -> None:
+    FAKE_POTCAR_DIR = _test_dir / "vasp" / "fake_potcar"
+    pytest.MonkeyPatch().setitem(PMG_SETTINGS, "PMG_VASP_PSP_DIR", str(FAKE_POTCAR_DIR))
 
 
 @pytest.fixture(scope="session")