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thing
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lukasturcani committed May 15, 2024
1 parent cb20e43 commit d4d9216
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Showing 2 changed files with 3 additions and 3 deletions.
2 changes: 1 addition & 1 deletion src/stko/_internal/calculators/open_babel_calculators.py
Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,7 @@ class OpenBabelEnergy:

def __init__(self, forcefield: str) -> None:
if openbabel is None:
msg = "openbabel is not installed; see README for " "installation."
msg = "openbabel is not installed; see README for installation."
raise WrapperNotInstalledError(msg)

self._forcefield = forcefield
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4 changes: 2 additions & 2 deletions src/stko/_internal/optimizers/xtb.py
Original file line number Diff line number Diff line change
Expand Up @@ -214,7 +214,7 @@ class XTB(Optimizer):

def __init__( # noqa: PLR0913
self,
xtb_path: str,
xtb_path: Path | str,
gfn_version: int = 2,
output_dir: Path | str | None = None,
opt_level: str = "normal",
Expand Down Expand Up @@ -258,7 +258,7 @@ def __init__( # noqa: PLR0913
)

self._check_path(xtb_path)
self._xtb_path = xtb_path
self._xtb_path = Path(xtb_path)
self._gfn_version = str(gfn_version)
self._output_dir = None if output_dir is None else Path(output_dir)
self._opt_level = opt_level
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