Skip to content

Commit

Permalink
Don't raise an error if a YAML file does not have all pdep attributed
Browse files Browse the repository at this point in the history
even if running a pdep job
These attributes can be given in the Arkane species file, and this check crushes Arkane before loading additional species parameters. If these parameters are indeed missing, Arkane will crush anyway downstream.
  • Loading branch information
alongd committed Oct 30, 2019
1 parent 4930306 commit 6da692b
Showing 1 changed file with 0 additions and 3 deletions.
3 changes: 0 additions & 3 deletions arkane/common.py
Original file line number Diff line number Diff line change
Expand Up @@ -297,9 +297,6 @@ def load_yaml(self, path, label=None, pdep=False):
self.imaginary_frequency = ScalarQuantity()
self.imaginary_frequency.make_object(data=freq_data, class_dict=class_dict)

if pdep and not self.is_ts and (self.transport_data is None or self.energy_transfer_model is None):
raise ValueError('Transport data and an energy transfer model must be given if pressure-dependent '
'calculations are requested. Check file {0}'.format(path))
if pdep and not self.is_ts and self.smiles is None and self.adjacency_list is None \
and self.inchi is None and self.molecular_weight is None:
raise ValueError('The molecular weight was not specified, and a structure was not given so it could '
Expand Down

0 comments on commit 6da692b

Please sign in to comment.