From d4d9216a75b886940c23fd264fb9aafd02e398ad Mon Sep 17 00:00:00 2001 From: Lukas Turcani Date: Wed, 15 May 2024 16:09:31 +0100 Subject: [PATCH] thing --- src/stko/_internal/calculators/open_babel_calculators.py | 2 +- src/stko/_internal/optimizers/xtb.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/stko/_internal/calculators/open_babel_calculators.py b/src/stko/_internal/calculators/open_babel_calculators.py index e6b6d22..e57f7e4 100644 --- a/src/stko/_internal/calculators/open_babel_calculators.py +++ b/src/stko/_internal/calculators/open_babel_calculators.py @@ -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 diff --git a/src/stko/_internal/optimizers/xtb.py b/src/stko/_internal/optimizers/xtb.py index 32c8f91..40ccd91 100644 --- a/src/stko/_internal/optimizers/xtb.py +++ b/src/stko/_internal/optimizers/xtb.py @@ -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", @@ -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