Add pp_version to VASP parameters handling (#3068)

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

Author: Andrew-S-Rosen

docs/install/codes.md

@@ -140,10 +140,11 @@ To use quacc with VASP, you will need to define several environment variables, a
 ```bash
 export QUACC_VASP_PARALLEL_CMD="srun -N 2 --ntasks-per-node 24"
 export QUACC_VASP_PP_PATH="/path/to/POTCARs"
+export QUACC_VASP_PP_VERSION="64"
 ```
 
 The `VASP_PARALLEL_CMD` setting tells Custodian and/or ASE how to parallelize VASP. Note that it does not include the executable.
 
-The `VASP_PP_PATH` setting should be defined as described in the [ASE documentation](https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html#pseudopotentials) such that it is a directory containing your VASP pseudopotentials. There should be two subdirectories named `potpaw_PBE` and `potpaw` for the PBE and LDA pseudopotentials, respectively. If your pseudopotential directories have a different name, create a symbolic link with the required naming scheme. We recommend setting `QUACC_VASP_PP_PATH` in your `~/.bashrc` file since this rarely changes.
+The `VASP_PP_PATH` setting should be defined as described in the [ASE documentation](https://wiki.fysik.dtu.dk/ase/ase/calculators/vasp.html#pseudopotentials) such that it is a directory containing each VASP pseudopotential folder. Similarly, the `VASP_PP_VERSION` setting defines the version of the pseudopotentials to use.
 
 Additional settings can be specified as well, such as the name of the VASP executables if they differ from the default values (i.e. `vasp_std`, `vasp_gam`).

pyproject.toml

@@ -26,7 +26,7 @@ classifiers = [
 ]
 requires-python = ">=3.11"
 dependencies = [
-    "ase>=3.26.0", # for Atoms object and calculators
+    "ase>=3.27.0", # for Atoms object and calculators
     "custodian>=2025.12.14", # for automated error corrections
     "emmet-core>=0.86.1", # for pre-made schemas
     "frozendict>=2.4.6", # for caching of dictionaries in @lru_cache

src/quacc/calculators/vasp/params.py

@@ -574,14 +574,20 @@ def _convert(self) -> dict:
             The ASE VASP parameters.
         """
         self.incar_dict = {k.lower(): v for k, v in self.incar_dict.items()}
-        pp = self.potcar_functional.split("_")[0]
-        assert pp.lower() in ["lda", "pw91", "pbe"]
+        parts = self.potcar_functional.split("_")
+        pp = parts[0]
+        pp_version = parts[1] if len(parts) > 1 else ""
+        assert pp.lower() in ["lda", "pbe"]
         potcar_setups = {symbol.split("_")[0]: symbol for symbol in self.potcar_symbols}
         for k, v in potcar_setups.items():
             if k in v:
                 potcar_setups[k] = v.split(k)[-1]
 
-        full_input_params = self.incar_dict | {"setups": potcar_setups, "pp": pp}
+        full_input_params = self.incar_dict | {
+            "setups": potcar_setups,
+            "pp": pp,
+            "pp_version": pp_version,
+        }
 
         if self.pmg_kpts:
             kpts_dict = self.pmg_kpts.as_dict()

src/quacc/calculators/vasp/presets/setups_default.yaml

@@ -2,6 +2,7 @@
 # Same as VASP-recommended except for Eu_3 and Yb_3
 # Last modified: 07-28-2025
 inputs:
+  pp_version: "64"
   setups:
     Ac: Ac
     Ag: Ag

src/quacc/calculators/vasp/presets/setups_qmof.yaml

@@ -3,6 +3,7 @@
 # Li_sv-->Li, Yb_2-->Yb_3, Eu_2-->Eu_3
 # Last modified: 08-01-2023
 inputs:
+  pp_version: "54"
   setups:
     Ac: Ac
     Ag: Ag

src/quacc/calculators/vasp/presets/setups_vasp_recommended.yaml

@@ -1,6 +1,7 @@
 # VASP-recommended PAW PBE potentials
 # Last modified: 08-01-2023
 inputs:
+  pp_version: "64"
   setups:
     Ac: Ac
     Ag: Ag

src/quacc/recipes/vasp/fairchem.py

@@ -68,6 +68,7 @@ def omat_static_job(
     from fairchem.data.omat.vasp.sets import OMat24StaticSet
 
     calc_defaults = MPtoASEConverter(atoms=atoms).convert_input_set(OMat24StaticSet())
+    calc_defaults["pp_version"] = "54"
 
     return run_and_summarize(
         atoms,
@@ -111,6 +112,7 @@ def omc_static_job(
     """
 
     calc_defaults = _make_omc_inputs(atoms)
+    calc_defaults["pp_version"] = "54"
 
     return run_and_summarize(
         atoms,

src/quacc/settings.py

@@ -239,11 +239,15 @@ class QuaccSettings(BaseSettings):
     )
     VASP_PP_PATH: Path | None = Field(
         os.environ.get("VASP_PP_PATH"),
-        description="Path to the VASP pseudopotential library. Must contain the directories `potpaw_PBE` and `potpaw` for PBE and LDA pseudopotentials, respectively. If ASE's VASP_PP_PATH is set, you do not need to set this.",
+        description="Path to the VASP pseudopotential folders.",
+    )
+    VASP_PP_VERSION: str | None = Field(
+        os.environ.get("VASP_PP_VERSION"),
+        description="Version of VASP pseudopotentials to use",
     )
     VASP_VDW: Path | None = Field(
         os.environ.get("ASE_VASP_VDW"),
-        description="Path to the folder containing the vdw_kernel.bindat file for VASP vdW functionals. If ASE's ASE_VASP_VDW is set, you do not need to set this.",
+        description="Path to the folder containing the vdw_kernel.bindat file for VASP vdW functionals.",
     )
 
     # VASP Settings: General

tests/core/calculators/vasp/test_vasp.py

@@ -134,6 +134,7 @@ def test_gga_preset():
         "nelmin": 3,
         "nsw": 100,
         "pp": "PBE",
+        "pp_version": "64",
         "prec": "accurate",
         "setups": {
             "Ac": "",
@@ -270,6 +271,7 @@ def test_metagga_preset():
         "nelmin": 3,
         "nsw": 100,
         "pp": "PBE",
+        "pp_version": "64",
         "prec": "accurate",
         "setups": {
             "Ac": "",
@@ -411,6 +413,7 @@ def test_hybrid_preset():
         "nelmin": 3,
         "nsw": 100,
         "pp": "PBE",
+        "pp_version": "64",
         "prec": "accurate",
         "setups": {
             "Ac": "",
@@ -1431,6 +1434,7 @@ def test_pmg_input_set():
         "nelm": 100,
         "nsw": 99,
         "pp": "pbe",
+        "pp_version": "",
         "prec": "accurate",
         "sigma": 0.05,
         "magmom": [0.6],
@@ -1467,6 +1471,7 @@ def test_pmg_input_set2():
         "nelm": 100,
         "nsw": 99,
         "pp": "pbe",
+        "pp_version": "",
         "prec": "accurate",
         "sigma": 0.05,
         "magmom": [2.3, 2.3],

tests/core/recipes/vasp_recipes/jenkins/test_jenkins_vasp_recipes.py

@@ -31,6 +31,8 @@ def test_static_job(tmp_path, monkeypatch):
     assert output["parameters"]["encut"] == 520
     assert output["parameters"]["efermi"] == "midgap"
     assert output["parameters"]["kpts"] == [3, 3, 3]
+    assert output["parameters"]["pp"] == "PBE"
+    assert output["parameters"]["pp_version"] == "64"
     assert output["results"]["energy"] < 0