Add OC20 recipe (#3271)

## Summary of Changes
Add OC20 recipe. Pending confirmation of an upstream issue at
facebookresearch/fairchem#2030.

Author: Andrew-S-Rosen

src/quacc/calculators/vasp/params.py

@@ -155,15 +155,6 @@ def get_param_swaps(
             )
             calc.set(lreal=False)
 
-        if not calc.parameters.get("lorbit", False) and (
-            calc.parameters.get("ispin", 1) == 2
-            or np.any(input_atoms.get_initial_magnetic_moments() != 0)
-        ):
-            LOGGER.info(
-                "Recommending LORBIT = 11 because you have a spin-polarized calculation."
-            )
-            calc.set(lorbit=11)
-
         if (
             calc.parameters.get("lhfcalc", False) is True
             and calc.parameters.get("isym", 3) < 3
@@ -190,6 +181,15 @@ def get_param_swaps(
     # Light INCAR swaps
     # ----------------------------
     if incar_copilot_mode.lower() != "off":
+        if not calc.parameters.get("lorbit", False) and (
+            calc.parameters.get("ispin", 1) == 2
+            or np.any(input_atoms.get_initial_magnetic_moments() != 0)
+        ):
+            LOGGER.info(
+                "Recommending LORBIT = 11 because you have a spin-polarized calculation."
+            )
+            calc.set(lorbit=11)
+
         if (
             calc.parameters.get("ismear", 1) == -5
             and (calc.kpts is not None and np.prod(calc.kpts) < 4)

src/quacc/recipes/vasp/fairchem.py

@@ -241,10 +241,62 @@ def odac_static_job(
         "isym": 0,
         "pp_version": "54",
     }
+    calc_defaults |= {"incar_copilot": "light"}
     return run_and_summarize(
         atoms,
         calc_defaults=calc_defaults,
         calc_swaps=calc_kwargs,
         additional_fields={"name": "ODAC Static"} | (additional_fields or {}),
         copy_files=copy_files,
     )
+
+
+@job
+@requires(
+    has_fairchem_omat,
+    "fairchem-data-oc is not installed. Run `pip install quacc[fairchem]`",
+)
+def oc20_static_job(
+    atoms: Atoms,
+    copy_files: SourceDirectory | Copy | None = None,
+    additional_fields: dict[str, Any] | None = None,
+    **calc_kwargs,
+) -> VaspSchema:
+    """
+    Carry out a static calculation with OC20 settings.
+
+    Parameters
+    ----------
+    atoms
+        Atoms object
+    copy_files
+        Files to copy (and decompress) from source to the runtime directory.
+    additional_fields
+        Additional fields to add to the results dictionary.
+    **calc_kwargs
+        Custom kwargs for the Vasp calculator. Set a value to
+        `None` to remove a pre-existing key entirely. For a list of available
+        keys, refer to [quacc.calculators.vasp.vasp.Vasp][]. All of the ASE
+        Vasp calculator keyword arguments are supported.
+
+    Returns
+    -------
+    VaspSchema
+        Dictionary of results from [quacc.schemas.vasp.VaspSummarize.run][].
+        See the type-hint for the data structure.
+    """
+    from fairchem.data.oc.utils.vasp_flags import VASP_FLAGS
+
+    calc_defaults = VASP_FLAGS | {
+        "xc": "RPBE",
+        "pp_version": "54",
+        "incar_copilot": "light",
+    }
+
+    return run_and_summarize(
+        atoms,
+        calc_defaults=calc_defaults,
+        calc_swaps=calc_kwargs,
+        additional_fields={"name": "OC20 Static"} | (additional_fields or {}),
+        copy_files=copy_files,
+    )

tests/core/recipes/vasp_recipes/mocked/test_vasp_recipes.py

@@ -42,7 +42,11 @@
     and util.find_spec("fairchem.data") is not None
     and util.find_spec("fairchem.data.omat") is not None
 )
-
+has_fairchem_oc = (
+    has_fairchem
+    and util.find_spec("fairchem.data") is not None
+    and util.find_spec("fairchem.data.oc") is not None
+)
 FILE_DIR = Path(__file__).parent
 MOCKED_DIR = FILE_DIR / "mocked_vasp_runs"
 
@@ -1362,3 +1366,29 @@ def test_fairchem_odac(patch_nonmetallic_taskdoc):
         "pp": "PBE",
         "pp_version": "54",
     }
+
+
+@pytest.mark.skipif(not has_fairchem_oc, reason="fairchem not installed")
+def test_fairchem_oc20(patch_nonmetallic_taskdoc):
+    from quacc.recipes.vasp.fairchem import oc20_static_job
+
+    atoms = bulk("Si")
+    output = oc20_static_job(atoms)
+    output["parameters"].pop("ncore")
+    assert output["parameters"] == {
+        "ibrion": 2,
+        "nsw": 2000,
+        "isif": 0,
+        "ispin": 1,
+        "isym": 0,
+        "lreal": "auto",
+        "ediffg": -0.03,
+        "symprec": 1e-10,
+        "encut": 350.0,
+        "laechg": False,
+        "lwave": False,
+        "gga": "RP",
+        "pp": "PBE",
+        "xc": "rpbe",
+        "pp_version": "54",
+    }

tests/requirements-fairchem.txt

@@ -1,3 +1,4 @@
 fairchem-core==2.21.0
+fairchem-data-oc==1.0.2
 fairchem-data-omat==0.2
 atomate2==0.1.4