diff --git a/arkane/ess/molpro.py b/arkane/ess/molpro.py index 35fcfbb00c..b891349483 100644 --- a/arkane/ess/molpro.py +++ b/arkane/ess/molpro.py @@ -435,10 +435,10 @@ def load_negative_frequency(self): if len(freqs) == 1: return -float(freqs[0]) elif len(freqs) > 1: - logging.info('More than one imaginary frequency in Molpro output file {0}.'.format(self.path)) + logging.info(f'More than one imaginary frequency in Molpro output file {self.path}.') return -float(freqs[0]) else: - raise LogError('Unable to find imaginary frequency in Molpro output file {0}'.format(self.path)) + raise LogError(f'Unable to find imaginary frequency in Molpro output file {self.path}') def load_scan_energies(self): """ @@ -458,7 +458,8 @@ def get_T1_diagnostic(self): if 'T1 diagnostic: ' in line: items = line.split() return float(items[-1]) - raise LogError('Unable to find T1 diagnostic in energy file: {0}'.format(self.path)) + logging.warning(f'Unable to find T1 diagnostic in energy file: {self.path}') + return None def get_D1_diagnostic(self): """ @@ -472,7 +473,8 @@ def get_D1_diagnostic(self): if 'D1 diagnostic: ' in line: items = line.split() return float(items[-1]) - raise LogError('Unable to find D1 diagnostic in energy file: {0}'.format(self.path)) + logging.warning(f'Unable to find D1 diagnostic in energy file: {self.path}') + return None def load_scan_pivot_atoms(self): """Not implemented for Molpro"""