diff --git a/.gitignore b/.gitignore index 2cf4a8020c..4806aff914 100644 --- a/.gitignore +++ b/.gitignore @@ -53,6 +53,10 @@ timer.dat # .vscode .vscode +# files created via testing +nul +run.out + # .trunk folder .trunk diff --git a/arc/parser.py b/arc/parser.py index a39c5a92b2..fc005af31c 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -149,7 +149,7 @@ def parse_frequencies(path: str, def parse_normal_mode_displacement(path: str, software: Optional[str] = None, - raise_error: bool = True, # TODO: Why is this true? What is it supposed to do? + raise_error: bool = False, # TODO: Why is this true? What is it supposed to do? ) -> Tuple[np.ndarray, np.ndarray]: """ Parse frequencies and normal mode displacement. @@ -210,7 +210,7 @@ def parse_normal_mode_displacement(path: str, parse_normal_mode_disp = True elif parse and not line or '-------------------' in line: parse = False - if software == 'qchem': + elif software == 'qchem': number_freqs_per_line = 3 parse, parse_normal_mode_disp = False, False for line in lines + ['']: