From a9deeef644b66a60bb1cc4cb257587dea53dc949 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Fri, 13 Oct 2023 20:07:38 -0700 Subject: [PATCH] test ALL incar tags in tests/vasp/flows/test_mp.py --- .../Si_mp_gga_relax/GGA_Relax_1/inputs/INCAR | 2 +- .../Si_mp_gga_relax/GGA_Relax_2/inputs/INCAR | 1 + .../Si_mp_gga_relax/GGA_Static/inputs/INCAR | 1 + .../pbesol_pre_relax/inputs/INCAR | 4 ++-- .../r2scan_final_static/inputs/INCAR | 2 +- .../r2scan_relax/inputs/INCAR | 4 ++-- tests/vasp/flows/test_mp.py | 17 +++-------------- 7 files changed, 11 insertions(+), 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 index ccbe37f3a8..6e1fbb6731 100644 --- 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 index 80d88ee9e4..0ea3ed916c 100644 --- 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 index 39441b6c4e..fbea5c5293 100644 --- 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 index 0449a1623f..189d6d470f 100644 --- 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 index 5babb45f25..48adb4a956 100644 --- 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 index c6c4eadd46..7a2c6583db 100644 --- 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 index de96e11b41..12ef9010ee 100644 --- 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)