test ALL incar tags in tests/vasp/flows/test_mp.py

materialsproject · Oct 14, 2023 · a9deeef · a9deeef
1 parent 1b176d1
commit a9deeef
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Showing 7 changed files with 11 additions and 20 deletions.
diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/inputs/INCAR b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/inputs/INCAR
@@ -10,7 +10,7 @@ LORBIT = 11
 LCHARG = False
 LREAL = Auto
 LWAVE = False
-MAGMOM = 2*-0.0
+MAGMOM = 2*0.6
 NELM = 100
 NSW = 99
 PREC = Accurate

diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/inputs/INCAR b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/inputs/INCAR
@@ -9,6 +9,7 @@ LASPH = True
 LORBIT = 11
 LREAL = Auto
 LWAVE = False
+LCHARG = False
 MAGMOM = 2*-0.0
 NELM = 100
 NSW = 99

diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/inputs/INCAR b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/inputs/INCAR
@@ -7,6 +7,7 @@ LASPH = True
 LORBIT = 11
 LREAL = False
 LWAVE = False
+LCHARG = True
 MAGMOM = 2*0.0
 NELM = 100
 NSW = 0

diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/inputs/INCAR b/tests/test_data/vasp/Si_mp_meta_gga_relax/pbesol_pre_relax/inputs/INCAR
@@ -12,13 +12,13 @@ KSPACING = 0.22
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto
 LVTOT = True
 LWAVE = True
-MAGMOM = 2*0.0
+MAGMOM = 2*0.6
 NELM = 200
 NSW = 99
 PREC = Accurate

diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_final_static/inputs/INCAR b/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_final_static/inputs/INCAR
@@ -8,7 +8,7 @@ KSPACING = 0.29539340980039036
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = False

diff --git a/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/inputs/INCAR b/tests/test_data/vasp/Si_mp_meta_gga_relax/r2scan_relax/inputs/INCAR
@@ -1,6 +1,6 @@
 ALGO = All
 EDIFF = 1e-05
-EDIFFG = -0.05
+EDIFFG = -0.02
 ENAUG = 1360.0
 ENCUT = 680.0
 IBRION = 2
@@ -11,7 +11,7 @@ KSPACING = 0.28253269576667883
 LAECHG = True
 LASPH = True
 LCHARG = True
-LELF = True
+LELF = False
 LMIXTAU = True
 LORBIT = 11
 LREAL = Auto

diff --git a/tests/vasp/flows/test_mp.py b/tests/vasp/flows/test_mp.py
@@ -62,12 +62,7 @@ def test_mp_meta_gga_double_relax_static(mock_vasp, clean_dir, vasp_test_dir):
     }
     si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/inputs/POSCAR")
 
-    # settings passed to fake_run_vasp; adjust these to check for certain INCAR settings
-    fake_run_vasp_kwargs = {
-        key: {"incar_settings": ["LWAVE", "LCHARG"]} for key in ref_paths
-    }
-
-    mock_vasp(ref_paths, fake_run_vasp_kwargs)
+    mock_vasp(ref_paths)
 
     # generate flow
     flow = MPMetaGGADoubleRelaxStaticMaker(
@@ -102,10 +97,7 @@ def test_mp_gga_double_relax_static(mock_vasp, clean_dir, vasp_test_dir):
     }
     si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/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)
+    mock_vasp(ref_paths)
 
     # generate flow
     flow = MPGGADoubleRelaxStaticMaker().make(si_struct)
@@ -133,10 +125,7 @@ def test_mp_gga_double_relax(mock_vasp, clean_dir, vasp_test_dir):
     }
     si_struct = Structure.from_file(f"{vasp_test_dir}/{pre_relax_dir}/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)
+    mock_vasp(ref_paths)
 
     # generate flow
     flow = MPGGADoubleRelaxMaker().make(si_struct)