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pylint
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janosh committed Jul 27, 2023
1 parent 31a278d commit 8aad957
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions custodian/vasp/handlers.py
Original file line number Diff line number Diff line change
Expand Up @@ -1076,7 +1076,7 @@ def correct(self):
if np.max(v.final_structure.lattice.abc) > 50.0 and v.incar.get("AMIN", 0.1) > 0.01:
actions.append({"dict": "INCAR", "action": {"_set": {"AMIN": 0.01}}})

if v.incar.get("ISMEAR", -1) >= 0 or not (50 <= v.incar.get("IALGO", 38) <= 59):
if v.incar.get("ISMEAR", -1) >= 0 or not 50 <= v.incar.get("IALGO", 38) <= 59:
if v.incar.get("METAGGA", "--") != "--" and algo != "all":
# If meta-GGA, go straight to Algo = All only if ISMEAR is greater or equal 0.
# Algo = All is recommended in the VASP manual and some meta-GGAs explicitly
Expand All @@ -1087,7 +1087,7 @@ def correct(self):
# If a hybrid is used, do not set Algo = Fast or VeryFast. Hybrid calculations do not
# support these algorithms, but no warning is printed.
if v.incar.get("LHFCALC", False):
if v.incar.get("ISMEAR", -1) >= 0 or not (50 <= v.incar.get("IALGO", 38) <= 59):
if v.incar.get("ISMEAR", -1) >= 0 or not 50 <= v.incar.get("IALGO", 38) <= 59:
if algo != "all":
actions.append({"dict": "INCAR", "action": {"_set": {"ALGO": "All"}}})
# See the VASP manual section on LHFCALC for more information.
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