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Commit 121a34c2 authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
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Tools: fix geo_format for run_md_custom (geo file is mandatory, so the file...

Tools: fix geo_format for run_md_custom (geo file is mandatory, so the file type extension should always happen).
parent f4d55452
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......@@ -834,17 +834,14 @@ if __name__ == '__main__':
exit(-1)
geo_base, geo_ext = path.splitext(args.geo_file[0])
if 'geo_format' in control_params_dict:
geo_format = control_params_dict['geo_format']
# infer geometry file format by file extension
if geo_ext.lower() == '.pdb':
geo_format = ['1']
elif geo_ext.lower() == '.geo':
geo_format = ['0']
else:
if geo_ext.lower() == '.pdb':
geo_format = ['1']
elif geo_ext.lower() == '.geo':
geo_format = ['0']
else:
print("[ERROR] unrecognized geometry format {0}. Terminating...".format(ext))
exit(-1)
print("[ERROR] unrecognized geometry format {0}. Terminating...".format(ext))
exit(-1)
test_case = TestCase(geo_base, args.geo_file[0], args.ffield_file[0],
params=control_params_dict, geo_format=geo_format)
......
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