Merge pull request #550 from materialsproject/fix-mp-wfs

Fix wrong INCAR values in MP workflows
materialsproject · Oct 3, 2023 · 56bae2c · 56bae2c
2 parents 468fb57 + 172ad67
commit 56bae2c
Show file tree

Hide file tree

Showing 11 changed files with 3 additions and 5 deletions.
diff --git a/src/atomate2/vasp/files.py b/src/atomate2/vasp/files.py
@@ -82,7 +82,7 @@ def copy_vasp_outputs(
 
     # check at least one type of POTCAR file is included
     if len([f for f in optional_files if "POTCAR" in f.name]) == 0:
-        raise FileNotFoundError("Could not find POTCAR file to copy.")
+        raise FileNotFoundError(f"Could not find a POTCAR file in {src_dir!r} to copy")
 
     copy_files(
         src_dir,

diff --git a/src/atomate2/vasp/jobs/mp.py b/src/atomate2/vasp/jobs/mp.py
@@ -138,6 +138,7 @@ class MPPreRelaxMaker(BaseVaspMaker):
                 "GGA": "PS",
                 "LWAVE": True,
                 "LCHARG": True,
+                "METAGGA": None,
             },
         )
     )

diff --git a/tests/test_data/lobster/lobsteroutputs/mp-2534/POTCAR.gz b/tests/test_data/lobster/lobsteroutputs/mp-2534/POTCAR.gz
diff --git a/tests/test_data/lobster/lobsteroutputs/mp-754354/POTCAR.gz b/tests/test_data/lobster/lobsteroutputs/mp-754354/POTCAR.gz
diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.gz b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_1/outputs/POTCAR.gz
diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.gz b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Relax_2/outputs/POTCAR.gz
diff --git a/tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.gz b/tests/test_data/vasp/Si_mp_gga_relax/GGA_Static/outputs/POTCAR.gz
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
@@ -19,7 +19,6 @@ LREAL = Auto
 LVTOT = True
 LWAVE = True
 MAGMOM = 2*0.0
-METAGGA = R2scan
 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
@@ -2,7 +2,6 @@ ALGO = Fast
 EDIFF = 1e-05
 ENAUG = 1360.0
 ENCUT = 680.0
-GGA = Ps
 ISMEAR = -5
 ISPIN = 2
 KSPACING = 0.29539340980039036

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
@@ -3,10 +3,9 @@ EDIFF = 1e-05
 EDIFFG = -0.05
 ENAUG = 1360.0
 ENCUT = 680.0
-GGA = Ps
 IBRION = 2
 ISIF = 3
-ISMEAR = 0
+ISMEAR = -5
 ISPIN = 2
 KSPACING = 0.28253269576667883
 LAECHG = True

diff --git a/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.gz b/tests/test_data/vasp/Si_old_double_relax/outputs/POTCAR.gz