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Fixing additional arguments for xtb wrapper #36

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Merged
cplett merged 1 commit into from
Apr 23, 2026
Merged

Fixing additional arguments for xtb wrapper #36

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7 changes: 5 additions & 2 deletions src/oet/calculator/xtb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -113,7 +113,10 @@ def run_xtb(
calc_data: CalculationData
Object with calculation data for the run
"""
args += [
# Set up a list of command-line arguments for the xtb program.
# For the xtb package, not all additional command-line arguments (e.g., specifying a solvation model)
# can be passed before the structure input, so pass the additional args at the end.
args = [
str(i)
for i in [
calc_data.xyzfile,
Expand All @@ -124,7 +127,7 @@ def run_xtb(
"--namespace",
calc_data.basename,
]
]
] + args
nue = mult_to_nue(calc_data.mult)
if nue:
args += ["-u", str(nue)]
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