adjusting VASP/jobs settings (#200)

* increased NSW and NELM default values for the relaxmakers

* adjusted test rela data files

* adjusting unit test with new NSW and NELM values

* adjusting unit test with new NSW and NELM values

* job names in phonon workflow will always be overwritten by autoplex default name

* adjust test job names

* adjust test job names

* overwrite job names to autoplex default for tight relax and static

* adjust test job names

autoplex/auto/phonons/jobs.py

@@ -355,6 +355,8 @@ def dft_phonopy_gen_data(
                         "LVTOT": False,  # Do not write LOCPOT file
                         "LORBIT": 0,  # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR
                         "LOPTICS": False,  # No PCDAT file
+                        "NSW": 200,
+                        "NELM": 500,
                         # to be removed
                         "NPAR": 4,
                     }
@@ -384,6 +386,11 @@ def dft_phonopy_gen_data(
             )
         )
 
+    # always set autoplex default as job name
+    phonon_displacement_maker.name = "dft phonon static"
+    phonon_bulk_relax_maker.name = "tight relax"
+    phonon_static_energy_maker.name = "static"
+
     for displacement in displacements:
         dft_phonons = DFTPhononMaker(
             symprec=symprec,
@@ -507,12 +514,18 @@ def dft_random_gen_data(
                     "LVTOT": False,  # Do not write LOCPOT file
                     "LORBIT": 0,  # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR
                     "LOPTICS": False,  # No PCDAT file
+                    "NSW": 200,
+                    "NELM": 500,
                     # to be removed
                     "NPAR": 4,
                 }
             ),
         )
 
+    # always set autoplex default as job name
+    displacement_maker.name = "dft rattle static"
+    rattled_bulk_relax_maker.name = "tight relax"
+
     # TODO: decide if we should remove the additional response here as well
     # looks like only the output is changing
     random_datagen = RandomStructuresDataGenerator(

tests/auto/test_auto_flows.py

@@ -1182,48 +1182,46 @@ def test_workflow_with_different_makers(
         from jobflow import run_locally
 
         ref_paths = {
-            "test_bulk_rattled_maker_mp-22905": "dft_ml_data_generation/tight_relax_ISPIN2/",
-            "test_bulk_phonon_maker_mp-22905": "dft_ml_data_generation/tight_relax_ISPIN2/",
+            "tight relax_mp-22905": "dft_ml_data_generation/tight_relax_ISPIN2/",
             # it's not a DoubleRelaxMaker in the test
-            "test_phonon_static_energy_maker_mp-22905": "dft_ml_data_generation/tight_relax_ISPIN2/",
+            "static_mp-22905": "dft_ml_data_generation/tight_relax_ISPIN2/",
             "Cl-stat_iso_atom": "Cl_iso_atoms_ISMEAR1/Cl-statisoatom/",
             "Li-stat_iso_atom": "Li_iso_atoms_ISMEAR1/Li-statisoatom/",
-            "test_displacement_maker 1/2_mp-22905": "dft_ml_data_generation/phonon_static_1_ISPIN2/",
-            "test_displacement_maker 2/2_mp-22905": "dft_ml_data_generation/phonon_static_2_ISPIN2/",
-            "test_displacement_maker 1/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
-            "test_displacement_maker 2/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
-            "test_displacement_maker 3/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
-            "test_displacement_maker 4/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
-            "test_displacement_maker 5/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
-            "test_displacement_maker 6/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
-            "test_displacement_maker 7/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
-            "test_displacement_maker 8/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
-            "test_displacement_maker 9/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
-            "test_displacement_maker 10/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
-            "test_displacement_maker 11/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
-            "test_displacement_maker 12/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
+            "dft phonon static 1/2_mp-22905": "dft_ml_data_generation/phonon_static_1_ISPIN2/",
+            "dft phonon static 2/2_mp-22905": "dft_ml_data_generation/phonon_static_2_ISPIN2/",
+            "dft rattle static 1/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
+            "dft rattle static 2/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
+            "dft rattle static 3/12_mp-22905": "dft_ml_data_generation/rand_static_1_ISPIN2/",
+            "dft rattle static 4/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
+            "dft rattle static 5/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
+            "dft rattle static 6/12_mp-22905": "dft_ml_data_generation/rand_static_4_ISPIN2/",
+            "dft rattle static 7/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
+            "dft rattle static 8/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
+            "dft rattle static 9/12_mp-22905": "dft_ml_data_generation/rand_static_8_ISPIN2/",
+            "dft rattle static 10/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
+            "dft rattle static 11/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
+            "dft rattle static 12/12_mp-22905": "dft_ml_data_generation/rand_static_12_ISPIN2/",
         }
 
         fake_run_vasp_kwargs = {
-            "test_bulk_rattled_maker_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_bulk_phonon_maker_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_phonon_static_energy_maker_mp-22905": {"incar_settings": ["ISPIN"]},
+            "tight relax_mp-22905": {"incar_settings": ["ISPIN"]},
+            "static_mp-22905": {"incar_settings": ["ISPIN"]},
             "Cl-stat_iso_atom": {"incar_settings": ["ISMEAR"]},
             "Li-stat_iso_atom": {"incar_settings": ["ISMEAR"]},
-            "test_displacement_maker 1/2_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 2/2_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 1/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 2/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 3/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 4/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 5/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 6/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 7/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 8/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 9/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 10/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 11/12_mp-22905": {"incar_settings": ["ISPIN"]},
-            "test_displacement_maker 12/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft phonon static 1/2_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft phonon static 2/2_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 1/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 2/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 3/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 4/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 5/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 6/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 7/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 8/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 9/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 10/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 11/12_mp-22905": {"incar_settings": ["ISPIN"]},
+            "dft rattle static 12/12_mp-22905": {"incar_settings": ["ISPIN"]},
         }
 
         path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR"
@@ -1240,20 +1238,20 @@ def test_workflow_with_different_makers(
             name="test_iso_atom_maker",  # this will always be overwritten by "{specie}-stat_iso_atom"
             input_set_generator=test_iso_atom_static_input_set,
         )
-        test_phonon_displacement_maker = TightDFTStaticMaker(
-            name="test_displacement_maker",
+        test_displacement_maker = TightDFTStaticMaker(
+            name="test_displacement_maker", # overwritten by autoplex default
             input_set_generator=test_iso_atom_static_input_set
         )
         test_rattled_bulk_relax_maker = TightRelaxMaker(
-            name="test_bulk_rattled_maker",
+            name="test_bulk_rattled_maker", # overwritten by autoplex default
             input_set_generator=test_iso_atom_static_input_set,
         )
         test_phonon_bulk_relax_maker = TightRelaxMaker(
-            name="test_bulk_phonon_maker",
+            name="test_bulk_phonon_maker", # overwritten by autoplex default
             input_set_generator=test_iso_atom_static_input_set,
         )
         test_phonon_static_energy_maker = StaticMaker(
-            name="test_phonon_static_energy_maker",
+            name="test_phonon_static_energy_maker", # overwritten by autoplex default
             input_set_generator=test_iso_atom_static_input_set,
         )
         test_different_makers_wf = CompleteDFTvsMLBenchmarkWorkflow(
@@ -1262,7 +1260,7 @@ def test_workflow_with_different_makers(
             supercell_settings={"min_length": 8, "min_atoms": 20},
             displacements=[0.01],
             volume_custom_scale_factors=[0.975, 0.975, 0.975, 1.0, 1.0, 1.0, 1.025, 1.025, 1.025, 1.05, 1.05, 1.05],
-            displacement_maker=test_phonon_displacement_maker,
+            displacement_maker=test_displacement_maker,
             phonon_bulk_relax_maker=test_phonon_bulk_relax_maker,
             phonon_static_energy_maker=test_phonon_static_energy_maker,
             rattled_bulk_relax_maker=test_rattled_bulk_relax_maker,
@@ -1288,9 +1286,9 @@ def test_workflow_with_different_makers(
             store=memory_jobstore,
         )
 
-        assert "test_phonon_static_energy_maker" in str(responses)
-        assert "test_bulk_phonon_maker" in str(responses)
-        assert "test_bulk_rattled_maker" in str(responses)
+        assert "test_phonon_static_energy_maker" not in str(responses)
+        assert "test_bulk_phonon_maker" not in str(responses)
+        assert "test_bulk_rattled_maker" not in str(responses)
 
 
 def test_phonon_dft_ml_data_generation_flow(

tests/auto/test_auto_jobs.py

@@ -37,6 +37,8 @@ def relax_maker():
                     "LVTOT": False,  # Do not write LOCPOT file
                     "LORBIT": 0,  # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR
                     "LOPTICS": False,  # No PCDAT file
+                    "NSW": 200,
+                    "NELM": 500,
                     # to be removed
                     "NPAR": 4,
                 }
@@ -51,11 +53,11 @@ def ref_paths():
         "tight relax 1": "dft_ml_data_generation/tight_relax_1/",
         "tight relax 2": "dft_ml_data_generation/tight_relax_2/",
         "static": "dft_ml_data_generation/static/",
-        "dft static 1/2": "dft_ml_data_generation/phonon_static_1/",
-        "dft static 2/2": "dft_ml_data_generation/phonon_static_2/",
-        "dft static 1/3": "dft_ml_data_generation/rand_static_1/",
-        "dft static 2/3": "dft_ml_data_generation/rand_static_2/",
-        "dft static 3/3": "dft_ml_data_generation/rand_static_3/",
+        "dft phonon static 1/2": "dft_ml_data_generation/phonon_static_1/",
+        "dft phonon static 2/2": "dft_ml_data_generation/phonon_static_2/",
+        "dft rattle static 1/3": "dft_ml_data_generation/rand_static_1/",
+        "dft rattle static 2/3": "dft_ml_data_generation/rand_static_2/",
+        "dft rattle static 3/3": "dft_ml_data_generation/rand_static_3/",
     }
 
 
@@ -65,11 +67,11 @@ def ref_paths_check_sc_mat():
         "tight relax 1": "dft_ml_data_generation/tight_relax_1/",
         "tight relax 2": "dft_ml_data_generation/tight_relax_2/",
         "static": "dft_ml_data_generation/static/",
-        "dft static 1/2": "dft_ml_data_generation/phonon_static_1_sc_mat/",
-        "dft static 2/2": "dft_ml_data_generation/phonon_static_2_sc_mat/",
-        "dft static 1/3": "dft_ml_data_generation/rand_static_1_sc_mat/",
-        "dft static 2/3": "dft_ml_data_generation/rand_static_2_sc_mat/",
-        "dft static 3/3": "dft_ml_data_generation/rand_static_3_sc_mat/",
+        "dft phonon static 1/2": "dft_ml_data_generation/phonon_static_1_sc_mat/",
+        "dft phonon static 2/2": "dft_ml_data_generation/phonon_static_2_sc_mat/",
+        "dft rattle static 1/3": "dft_ml_data_generation/rand_static_1_sc_mat/",
+        "dft rattle static 2/3": "dft_ml_data_generation/rand_static_2_sc_mat/",
+        "dft rattle static 3/3": "dft_ml_data_generation/rand_static_3_sc_mat/",
     }
 
 
@@ -78,17 +80,17 @@ def fake_run_vasp_kwargs():
     return {
         "tight relax 1": {"incar_settings": ["NSW", "ISMEAR"]},
         "tight relax 2": {"incar_settings": ["NSW", "ISMEAR"]},
-        "dft static 1/2": {"incar_settings": ["NSW"]},
-        "dft static 2/2": {"incar_settings": ["NSW"]},
-        "dft static 1/3": {
+        "dft phonon static 1/2": {"incar_settings": ["NSW"]},
+        "dft phonon static 2/2": {"incar_settings": ["NSW"]},
+        "dft rattle static 1/3": {
             "incar_settings": ["NSW"],
             "check_inputs": ["incar", "poscar", "kpoints", "potcar"],
         },
-        "dft static 2/3": {
+        "dft rattle static 2/3": {
             "incar_settings": ["NSW"],
             "check_inputs": ["incar", "poscar", "kpoints", "potcar"],
         },
-        "dft static 3/3": {
+        "dft rattle static 3/3": {
             "incar_settings": ["NSW"],
             "check_inputs": ["incar", "poscar", "kpoints", "potcar"],
         },

tests/data/test_datagen_flows.py

@@ -1,19 +1,43 @@
 from __future__ import annotations
 
-import os
-
 from atomate2.vasp.powerups import update_user_incar_settings
 from atomate2.common.schemas.phonons import PhononBSDOSDoc
 from pymatgen.core.structure import Structure
 from atomate2.forcefields.jobs import (
     GAPRelaxMaker,
     GAPStaticMaker,
-
 )
 
 from autoplex.data.common.flows import GenerateTrainingDataForTesting
 from autoplex.data.phonons.flows import IsoAtomMaker, RandomStructuresDataGenerator, MLPhononMaker
-
+from atomate2.vasp.jobs.core import TightRelaxMaker
+from atomate2.vasp.sets.core import TightRelaxSetGenerator
+import pytest
+
+@pytest.fixture(scope="class")
+def relax_maker():
+    return TightRelaxMaker(
+            run_vasp_kwargs={"handlers": {}},
+            input_set_generator=TightRelaxSetGenerator(
+                user_incar_settings={
+                    "ISPIN": 1,
+                    "LAECHG": False,
+                    "ISMEAR": 0,
+                    "ENCUT": 700,
+                    "ISYM": 0,
+                    "SIGMA": 0.05,
+                    "LCHARG": False,  # Do not write the CHGCAR file
+                    "LWAVE": False,  # Do not write the WAVECAR file
+                    "LVTOT": False,  # Do not write LOCPOT file
+                    "LORBIT": 0,  # No output of projected or partial DOS in EIGENVAL, PROCAR and DOSCAR
+                    "LOPTICS": False,  # No PCDAT file
+                    "NSW": 200,
+                    "NELM": 500,
+                    # to be removed
+                    "NPAR": 4,
+                }
+            ),
+        )
 
 def test_ml_phonon_maker(test_dir, clean_dir, memory_jobstore):
     from jobflow import run_locally
@@ -43,7 +67,7 @@ def test_ml_phonon_maker(test_dir, clean_dir, memory_jobstore):
     assert isinstance(ml_phonon_bs_doc, PhononBSDOSDoc)
 
 
-def test_data_generation_distort_type_0(vasp_test_dir, mock_vasp, clean_dir):
+def test_data_generation_distort_type_0(vasp_test_dir, mock_vasp, relax_maker, clean_dir):
     from jobflow import run_locally
 
     path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR"
@@ -64,7 +88,7 @@ def test_data_generation_distort_type_0(vasp_test_dir, mock_vasp, clean_dir):
             "check_inputs": ["incar", "kpoints", "potcar"],
         },
     }
-    data_gen_dt_0 = RandomStructuresDataGenerator(distort_type=0).make(
+    data_gen_dt_0 = RandomStructuresDataGenerator(distort_type=0, bulk_relax_maker=relax_maker).make(
         structure=structure,
         mp_id=test_mpid,
         volume_custom_scale_factors=[1.0],
@@ -84,7 +108,7 @@ def test_data_generation_distort_type_0(vasp_test_dir, mock_vasp, clean_dir):
         assert responses[data_gen_dt_0.output[0].uuid][1].replace.jobs[inx].name == name
 
 
-def test_data_generation_distort_type_1(vasp_test_dir, mock_vasp, clean_dir):
+def test_data_generation_distort_type_1(vasp_test_dir, mock_vasp, relax_maker, clean_dir):
     from jobflow import run_locally
 
     path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR"
@@ -150,7 +174,7 @@ def test_data_generation_distort_type_1(vasp_test_dir, mock_vasp, clean_dir):
             "check_inputs": ["incar", "potcar"],
         },
     }
-    data_gen_dt_1 = RandomStructuresDataGenerator(n_structures=3, distort_type=1).make(
+    data_gen_dt_1 = RandomStructuresDataGenerator(n_structures=3, distort_type=1, bulk_relax_maker=relax_maker).make(
         structure=structure,
         mp_id=test_mpid,
         volume_custom_scale_factors=[1.0],
@@ -172,7 +196,7 @@ def test_data_generation_distort_type_1(vasp_test_dir, mock_vasp, clean_dir):
         assert responses[data_gen_dt_1.output[0].uuid][1].replace.jobs[inx].name == name
 
 
-def test_data_generation_distort_type_2(vasp_test_dir, mock_vasp, clean_dir):
+def test_data_generation_distort_type_2(vasp_test_dir, mock_vasp, relax_maker, clean_dir):
     from jobflow import run_locally
 
     path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR"
@@ -198,7 +222,7 @@ def test_data_generation_distort_type_2(vasp_test_dir, mock_vasp, clean_dir):
             "check_inputs": ["incar", "potcar"],
         },
     }
-    data_gen_dt_2 = RandomStructuresDataGenerator(distort_type=2).make(
+    data_gen_dt_2 = RandomStructuresDataGenerator(distort_type=2, bulk_relax_maker=relax_maker).make(
         structure=structure,
         mp_id=test_mpid,
         volume_custom_scale_factors=[
@@ -222,7 +246,7 @@ def test_data_generation_distort_type_2(vasp_test_dir, mock_vasp, clean_dir):
         assert responses[data_gen_dt_2.output[0].uuid][1].replace.jobs[inx].name == name
 
 
-def test_data_generation_volume_range(vasp_test_dir, mock_vasp, clean_dir):
+def test_data_generation_volume_range(vasp_test_dir, mock_vasp, relax_maker, clean_dir):
     from jobflow import run_locally
 
     path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR"
@@ -258,7 +282,7 @@ def test_data_generation_volume_range(vasp_test_dir, mock_vasp, clean_dir):
             "check_inputs": ["incar", "potcar"],
         },
     }
-    data_gen_vol = RandomStructuresDataGenerator(distort_type=0).make(
+    data_gen_vol = RandomStructuresDataGenerator(distort_type=0, bulk_relax_maker=relax_maker).make(
         structure=structure,
         mp_id=test_mpid,
         volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05],

tests/test_data/vasp/dft_ml_data_generation/tight_relax_1/inputs/INCAR

@@ -17,8 +17,8 @@ LORBIT = 11
 LREAL = False
 LVTOT = True
 LWAVE = False
-NELM = 200
+NELM = 500
 NPAR = 4
-NSW = 99
+NSW = 200
 PREC = Accurate
 SIGMA = 0.2

tests/test_data/vasp/dft_ml_data_generation/tight_relax_2/inputs/INCAR

@@ -18,8 +18,8 @@ LORBIT = 11
 LREAL = False
 LVTOT = True
 LWAVE = False
-NELM = 200
+NELM = 500
 NPAR = 4
-NSW = 99
+NSW = 200
 PREC = Accurate
 SIGMA = 0.05s