Fix prev_dir behavior in input set generator of MPGGAStaticMaker (#…

…996)

* Fix `prev_dir` behavior in `MPGGAStaticMaker`

* Set `inherit_incar=False` throughout MP jobs.

* Add a test

* add assert maker.input_set_generator.inherit_incar is False to all MP job tests

---------

Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>

src/atomate2/vasp/jobs/mp.py

@@ -55,7 +55,9 @@ class MPGGARelaxMaker(BaseVaspMaker):
 
     name: str = "MP GGA relax"
     input_set_generator: VaspInputGenerator = field(
-        default_factory=lambda: MPRelaxSet(force_gamma=True, auto_metal_kpoints=True)
+        default_factory=lambda: MPRelaxSet(
+            force_gamma=True, auto_metal_kpoints=True, inherit_incar=False
+        )
     )
 
 
@@ -90,7 +92,9 @@ class MPGGAStaticMaker(BaseVaspMaker):
 
     name: str = "MP GGA static"
     input_set_generator: VaspInputGenerator = field(
-        default_factory=lambda: MPStaticSet(force_gamma=True, auto_metal_kpoints=True)
+        default_factory=lambda: MPStaticSet(
+            force_gamma=True, auto_metal_kpoints=True, inherit_incar=False
+        )
     )
 
 
@@ -127,6 +131,7 @@ class MPPreRelaxMaker(BaseVaspMaker):
     input_set_generator: VaspInputGenerator = field(
         default_factory=lambda: MPScanRelaxSet(
             auto_ismear=False,
+            inherit_incar=False,
             user_incar_settings={
                 "EDIFFG": -0.05,
                 "GGA": "PS",
@@ -172,6 +177,7 @@ class MPMetaGGARelaxMaker(BaseVaspMaker):
     input_set_generator: VaspInputGenerator = field(
         default_factory=lambda: MPScanRelaxSet(
             auto_ismear=False,
+            inherit_incar=False,
             user_incar_settings={
                 "GGA": None,  # unset GGA, shouldn't be set anyway but best be sure
                 "LCHARG": True,

tests/vasp/jobs/test_mp.py

@@ -1,3 +1,6 @@
+from collections.abc import Callable
+from pathlib import Path
+
 import pytest
 from emmet.core.tasks import TaskDoc
 from jobflow import run_locally
@@ -6,6 +9,7 @@
 
 from atomate2.vasp.jobs.mp import (
     MPGGARelaxMaker,
+    MPGGAStaticMaker,
     MPMetaGGARelaxMaker,
     MPMetaGGAStaticMaker,
     MPPreRelaxMaker,
@@ -32,6 +36,7 @@ def test_mp_pre_relax_maker_default_values():
     for key, expected in expected_incar.items():
         actual = maker.input_set_generator.config_dict["INCAR"][key]
         assert actual == expected, f"{key=}, {actual=}, {expected=}"
+    assert maker.input_set_generator.inherit_incar is False
 
 
 def test_mp_meta_gga_relax_maker_default_values():
@@ -41,9 +46,12 @@ def test_mp_meta_gga_relax_maker_default_values():
     for key, expected in expected_incar.items():
         actual = maker.input_set_generator.config_dict["INCAR"][key]
         assert actual == expected, f"{key=}, {actual=}, {expected=}"
+    assert maker.input_set_generator.inherit_incar is False
 
 
-def test_mp_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir):
+def test_mp_meta_gga_static_maker(
+    mock_vasp: Callable, clean_dir: None, vasp_test_dir: Path
+):
     # map from job name to directory containing reference input/output files
     ref_paths = {
         "MP meta-GGA static": "Si_mp_meta_gga_relax/r2scan_final_static",
@@ -57,11 +65,11 @@ def test_mp_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir):
 
     mock_vasp(ref_paths, fake_run_vasp_kwargs)
 
-    job = MPMetaGGAStaticMaker(
-        input_set_generator=MPScanRelaxSet(
-            bandgap=0.8249, user_incar_settings={"LWAVE": True, "LCHARG": True}
-        )
-    ).make(si_struct)
+    input_set_gen = MPScanRelaxSet(
+        bandgap=0.8249, user_incar_settings={"LWAVE": True, "LCHARG": True}
+    )
+    maker = MPMetaGGAStaticMaker(input_set_generator=input_set_gen)
+    job = maker.make(si_struct)
 
     # ensure flow runs successfully
     responses = run_locally(job, create_folders=True, ensure_success=True)
@@ -70,9 +78,12 @@ def test_mp_meta_gga_static_maker(mock_vasp, clean_dir, vasp_test_dir):
     task_doc = responses[job.uuid][1].output
     assert isinstance(task_doc, TaskDoc)
     assert task_doc.output.energy == pytest.approx(-46.8613738)
+    assert maker.input_set_generator.inherit_incar is False
 
 
-def test_mp_meta_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir):
+def test_mp_meta_gga_relax_maker(
+    mock_vasp: Callable, clean_dir: None, vasp_test_dir: Path
+):
     # map from job name to directory containing reference input/output files
     ref_paths = {
         "MP meta-GGA relax": "Si_mp_meta_gga_relax/r2scan_relax",
@@ -88,11 +99,11 @@ def test_mp_meta_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir):
 
     mock_vasp(ref_paths, fake_run_vasp_kwargs)
 
-    job = MPMetaGGARelaxMaker(
-        input_set_generator=MPScanRelaxSet(
-            bandgap=0.4786, user_incar_settings={"LWAVE": True, "LCHARG": True}
-        )
-    ).make(si_struct)
+    input_set_gen = MPScanRelaxSet(
+        bandgap=0.4786, user_incar_settings={"LWAVE": True, "LCHARG": True}
+    )
+    maker = MPMetaGGARelaxMaker(input_set_generator=input_set_gen)
+    job = maker.make(si_struct)
 
     # ensure flow runs successfully
     responses = run_locally(job, create_folders=True, ensure_success=True)
@@ -101,9 +112,10 @@ def test_mp_meta_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir):
     task_doc = responses[job.uuid][1].output
     assert isinstance(task_doc, TaskDoc)
     assert task_doc.output.energy == pytest.approx(-46.86703814)
+    assert maker.input_set_generator.inherit_incar is False
 
 
-def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir):
+def test_mp_gga_relax_maker(mock_vasp: Callable, clean_dir: None, vasp_test_dir: Path):
     # map from job name to directory containing reference input/output files
     ref_paths = {
         "MP GGA relax": "Si_mp_gga_relax/GGA_Relax_1",
@@ -117,7 +129,8 @@ def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir):
 
     mock_vasp(ref_paths, fake_run_vasp_kwargs)
 
-    job = MPGGARelaxMaker().make(si_struct)
+    maker = MPGGARelaxMaker()
+    job = maker.make(si_struct)
 
     # ensure flow runs successfully
     responses = run_locally(job, create_folders=True, ensure_success=True)
@@ -126,3 +139,17 @@ def test_mp_gga_relax_maker(mock_vasp, clean_dir, vasp_test_dir):
     task_doc = responses[job.uuid][1].output
     assert isinstance(task_doc, TaskDoc)
     assert task_doc.output.energy == pytest.approx(-10.84140641)
+    assert maker.input_set_generator.inherit_incar is False
+
+
+# TODO ideally should have a set of ref files and a full test for an MP static calc
+def test_mp_gga_static_maker_prev_dir(vasp_test_dir: Path):
+    prev_dir = f"{vasp_test_dir}/Si_hse_band_structure/hse_static/outputs"
+    structure = Structure.from_file(f"{prev_dir}/POSCAR.gz")
+
+    maker = MPGGAStaticMaker()
+    input_set = maker.input_set_generator.get_input_set(
+        structure=structure, potcar_spec=True, prev_dir=prev_dir
+    )
+    assert input_set.incar["ENCUT"] == 520
+    assert maker.input_set_generator.inherit_incar is False