The .UHF file is now written if the molecule has a uhf larger than 0 (

#74) * The .UHF file is now written if the molecule has a uhf larger than 0 Signed-off-by: Jonathan Schöps <[email protected]> * Writes the .CHRG file if the charge is larger than 0 Signed-off-by: Jonathan Schöps <[email protected]> * charge and uhf can be None Signed-off-by: Jonathan Schöps <[email protected]> * Negative charge is now written aswell Signed-off-by: Jonathan Schöps <[email protected]> --------- Signed-off-by: Jonathan Schöps <[email protected]>
grimme-lab · Nov 18, 2024 · f4b7230 · f4b7230
1 parent 820bdac
commit f4b7230
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/mindlessgen/molecules/molecule.py b/src/mindlessgen/molecules/molecule.py
@@ -519,11 +519,11 @@ def write_xyz_to_file(self, filename: str | Path | None = None):
         with open(filename, "w", encoding="utf8") as f:
             f.write(self.get_xyz_str())
         # if the charge is set, write it to a '.CHRG' file
-        if self._charge is not None:
+        if self._charge is not None and self._charge != 0:
             with open(filename.with_suffix(".CHRG"), "w", encoding="utf8") as f:
                 f.write(f"{self.charge}\n")
         # if the UHF is set, write it to a '.UHF' file
-        if self._uhf is not None:
+        if self._uhf is not None and self._uhf > 0:
             with open(filename.with_suffix(".UHF"), "w", encoding="utf8") as f:
                 f.write(f"{self.uhf}\n")