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bernstei committed Mar 6, 2024
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Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion wfl/calculators/espresso.py
Original file line number Diff line number Diff line change
Expand Up @@ -108,7 +108,7 @@ def __init__(self, keep_files="default", rundir_prefix="run_QE_",
kwargs_command["command"] = f"{calculator_exec} -in PREFIX.pwi > PREFIX.pwo"

# command or env var must be set
assert "command" in kargs_command or "ASE_ESPRESSO_CALCULATOR" in os.environ
assert "command" in kwargs_command or "ASE_ESPRESSO_CALCULATOR" in os.environ

# WFLFileIOCalculator is a mixin, will call remaining superclass constructors for us
super().__init__(keep_files=keep_files, rundir_prefix=rundir_prefix,
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