File tree Expand file tree Collapse file tree 2 files changed +6
-2
lines changed Expand file tree Collapse file tree 2 files changed +6
-2
lines changed Original file line number Diff line number Diff line change @@ -53,6 +53,10 @@ timer.dat
5353# .vscode
5454.vscode
5555
56+ # files created via testing
57+ nul
58+ run.out
59+
5660# .trunk folder
5761.trunk
5862
Original file line number Diff line number Diff line change @@ -149,7 +149,7 @@ def parse_frequencies(path: str,
149149
150150def parse_normal_mode_displacement (path : str ,
151151 software : Optional [str ] = None ,
152- raise_error : bool = True , # TODO: Why is this true? What is it supposed to do?
152+ raise_error : bool = False , # TODO: Why is this true? What is it supposed to do?
153153 ) -> Tuple [np .ndarray , np .ndarray ]:
154154 """
155155 Parse frequencies and normal mode displacement.
@@ -210,7 +210,7 @@ def parse_normal_mode_displacement(path: str,
210210 parse_normal_mode_disp = True
211211 elif parse and not line or '-------------------' in line :
212212 parse = False
213- if software == 'qchem' :
213+ elif software == 'qchem' :
214214 number_freqs_per_line = 3
215215 parse , parse_normal_mode_disp = False , False
216216 for line in lines + ['' ]:
You can’t perform that action at this time.
0 commit comments