Merge pull request #599 from materialsproject/fake_run_vasp-incar_exc…

…lude

Add keyword `incar_exclude: Sequence[str] = None` to `fake_run_vasp()`

src/atomate2/vasp/flows/matpes.py

@@ -13,6 +13,7 @@
 from jobflow import Flow, Maker
 
 from atomate2.vasp.jobs.matpes import MatPesGGAStaticMaker, MatPesMetaGGAStaticMaker
+from atomate2.vasp.sets.matpes import MatPesGGAStaticSetGenerator
 
 if TYPE_CHECKING:
     from pathlib import Path
@@ -37,7 +38,14 @@ class MatPesGGAPlusMetaGGAStaticMaker(Maker):
     """
 
     name: str = "MatPES GGA plus meta-GGA static"
-    static1: Maker | None = field(default_factory=MatPesGGAStaticMaker)
+    static1: Maker | None = field(
+        default_factory=lambda: MatPesGGAStaticMaker(
+            # write WAVECAR so we can pass as pre-conditioned starting point to static2
+            input_set_generator=MatPesGGAStaticSetGenerator(
+                user_incar_settings={"LWAVE": True}
+            ),
+        )
+    )
     static2: Maker = field(
         default_factory=lambda: MatPesMetaGGAStaticMaker(
             # could copy CHGCAR from GGA to meta-GGA directory too but is redundant

tests/test_data/vasp/matpes_pbe_r2scan_flow/pbe_static/inputs/INCAR

@@ -13,7 +13,7 @@ LMAXMIX = 6
 LMIXTAU = True
 LORBIT = 11
 LREAL = False
-LWAVE = False
+LWAVE = True
 NELM = 200
 NSW = 0
 PREC = Accurate

tests/vasp/conftest.py

@@ -126,6 +126,7 @@ def _run(ref_paths, fake_run_vasp_kwargs=None):
 def fake_run_vasp(
     ref_path: Path,
     incar_settings: Sequence[str] = None,
+    incar_exclude: Sequence[str] = None,
     check_inputs: Sequence[Literal["incar", "kpoints", "poscar", "potcar"]] = _VFILES,
     clear_inputs: bool = True,
 ):
@@ -140,6 +141,9 @@ def fake_run_vasp(
     incar_settings
         A list of INCAR settings to check. Defaults to None which checks all settings.
         Empty list or tuple means no settings will be checked.
+    incar_exclude
+        A list of INCAR settings to exclude from checking. Defaults to None, meaning
+        no settings will be excluded.
     check_inputs
         A list of vasp input files to check. Supported options are "incar", "kpoints",
         "poscar", "potcar", "wavecar".
@@ -149,7 +153,7 @@ def fake_run_vasp(
     logger.info("Running fake VASP.")
 
     if "incar" in check_inputs:
-        check_incar(ref_path, incar_settings)
+        check_incar(ref_path, incar_settings, incar_exclude)
 
     if "kpoints" in check_inputs:
         check_kpoints(ref_path)
@@ -175,12 +179,18 @@ def fake_run_vasp(
     logger.info("Generated fake vasp outputs")
 
 
-def check_incar(ref_path: Path, incar_settings: Sequence[str]):
+def check_incar(
+    ref_path: Path, incar_settings: Sequence[str], incar_exclude: Sequence[str]
+) -> None:
     user_incar = Incar.from_file("INCAR")
     ref_incar_path = ref_path / "inputs" / "INCAR"
     ref_incar = Incar.from_file(ref_incar_path)
     defaults = {"ISPIN": 1, "ISMEAR": 1, "SIGMA": 0.2}
-    for key in list(user_incar) if incar_settings is None else incar_settings:
+
+    keys_to_check = (
+        set(user_incar) if incar_settings is None else set(incar_settings)
+    ) - set(incar_exclude or [])
+    for key in keys_to_check:
         user_val = user_incar.get(key, defaults.get(key))
         ref_val = ref_incar.get(key, defaults.get(key))
         if user_val != ref_val:

tests/vasp/flows/test_matpes.py

@@ -26,6 +26,10 @@ def test_matpes_gga_plus_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_d
     assert len(flow) == 2
     assert [job.name for job in flow] == list(ref_paths)
 
+    # make sure first static has LWAVE=True so we can pass its WAVECAR to second static
+    # as pre-conditioned starting point
+    assert flow[0].maker.input_set_generator.user_incar_settings["LWAVE"] is True
+
     # ensure flow runs successfully
     responses = run_locally(flow, create_folders=True, ensure_success=True)
 

tests/vasp/jobs/test_matpes.py

@@ -82,15 +82,16 @@ def test_matpes_static_maker_default_values(maker_cls: BaseVaspMaker):
 
 def test_matpes_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir):
     # map from job name to directory containing reference input/output files
-    ref_paths = {"MatPES GGA static": "matpes_pbe_r2scan_flow/pbe_static"}
+    gga_job_name = "MatPES GGA static"
+    ref_paths = {gga_job_name: "matpes_pbe_r2scan_flow/pbe_static"}
     si_struct = Structure.from_file(
         f"{vasp_test_dir}/matpes_pbe_r2scan_flow/pbe_static/inputs/POSCAR"
     )
 
-    # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings
-    fake_run_vasp_kwargs = {key: {"incar_settings": []} for key in ref_paths}
-
-    mock_vasp(ref_paths, fake_run_vasp_kwargs)
+    # exclude LWAVE from INCAR checking since it defaults to False in MatPesGGAStatic
+    # but is overridden to True in the MatPES static flow to speed up SCF convergence
+    # of 2nd static, but we use the same reference input files in both tests
+    mock_vasp(ref_paths, {gga_job_name: {"incar_exclude": ["LWAVE"]}})
 
     job = MatPesGGAStaticMaker().make(si_struct)
 
@@ -110,12 +111,7 @@ def test_matpes_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir):
         f"{vasp_test_dir}/matpes_pbe_r2scan_flow/r2scan_static/inputs/POSCAR"
     )
 
-    # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings
-    fake_run_vasp_kwargs = {
-        key: {"incar_settings": ["GGA", "METAGGA", "ALGO"]} for key in ref_paths
-    }
-
-    mock_vasp(ref_paths, fake_run_vasp_kwargs)
+    mock_vasp(ref_paths)
 
     job = MatPesMetaGGAStaticMaker().make(si_struct)