Merge pull request #267 from TheoChem-VU/266-issue-where-orca-input-f…

…all-is-called-with-doubled-in Fixed an issue with wrongly named input file in ORCAJob call when not using temporary directories
TheoChem-VU · Jun 18, 2024 · a66abe6 · a66abe6
2 parents 4d14561 + fdab365
commit a66abe6
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/tcutility/job/orca.py b/src/tcutility/job/orca.py
@@ -215,7 +215,7 @@ def _setup_job(self):
                 runf.write('rm -rf $TMPDIR\n')
 
             else:
-                runf.write(f'{self.orca_path} {self.inputfile_path}.in\n')
+                runf.write(f'{self.orca_path} {self.inputfile_path}\n')
 
             runf.write('\n'.join(self._postambles))