raise InputError(f'Could not find file {path}')
if path.endswith('.yml'):
content = read_yaml_file(path)
- if isinstance(content, dict):
- if 'xyz' in content.keys():
- return content['xyz'] if isinstance(content['xyz'], dict) else str_to_xyz(content['xyz'])
- elif 'opt_xyz' in content.keys():
- return content['opt_xyz'] if isinstance(content['opt_xyz'], dict) else str_to_xyz(content['opt_xyz'])
+ for key in ['xyz', 'opt_xyz']:
+ if isinstance(content, dict) and key in content.keys():
+ return content[key] if isinstance(content[key], dict) else str_to_xyz(content[key])
software = identify_ess(path)
xyz_str = ''
if software == 'xtb':
@@ -460,6 +458,10 @@ Source code for arc.parser
"""
if not os.path.isfile(path):
raise InputError(f'Could not find file {path}')
+ if path.endswith('.yml'):
+ content = read_yaml_file(path)
+ if isinstance(content, dict) and 'T1' in content.keys():
+ return content['T1']
log = ess_factory(fullpath=path, check_for_errors=False)
try:
t1 = log.get_T1_diagnostic()
@@ -519,6 +521,10 @@ Source code for arc.parser
Optional[str]: The ESS.
"""
software = None
+ if path.endswith('.yml'):
+ content = read_yaml_file(path)
+ if isinstance(content, dict) and 'adapter' in content.keys():
+ return content['adapter']
with open(path, 'r') as f:
for _ in range(25):
line = f.readline()