diff --git a/src/stko/_internal/calculators/xtb_calculators.py b/src/stko/_internal/calculators/xtb_calculators.py index fdc1ba8..993c448 100644 --- a/src/stko/_internal/calculators/xtb_calculators.py +++ b/src/stko/_internal/calculators/xtb_calculators.py @@ -274,9 +274,8 @@ def _check_path(self, path: Path) -> None: raise PathError(msg) def _write_detailed_control(self) -> None: - string = f"$gbsa\n gbsagrid={self._solvent_grid}\n" - if self._write_sasa_info: - string += "$write\n gbsa=true\n" + sasa_info = "$write\n gbsa=true\n" if self._write_sasa_info else "" + string = f"$gbsa\n gbsagrid={self._solvent_grid}\n{sasa_info}" Path("det_control.in").write_text(string) diff --git a/src/stko/_internal/optimizers/xtb.py b/src/stko/_internal/optimizers/xtb.py index 1817043..3e4c79d 100644 --- a/src/stko/_internal/optimizers/xtb.py +++ b/src/stko/_internal/optimizers/xtb.py @@ -393,9 +393,8 @@ def _run_xtb(self, xyz: str, out_file: Path | str) -> None: ) def _write_detailed_control(self) -> None: - string = f"$gbsa\n gbsagrid={self._solvent_grid}\n" - if self._write_sasa_info: - string += "$write\n gbsa=true\n" + sasa_info = "$write\n gbsa=true\n" if self._write_sasa_info else "" + string = f"$gbsa\n gbsagrid={self._solvent_grid}\n{sasa_info}" with Path("det_control.in").open("w") as f: f.write(string)