search

aplowman / castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.
Mozilla Public License 2.0
7 stars 4 forks source link

`write_input_files` does not work if `param=None` #1

Closed aplowman closed 5 years ago

aplowman commented 5 years ago

Since CASTEP works without a param file, write_input_files should also work when the param argument is None. But at the moment, such a scenario rasies a TypeError:

TypeError: 'NoneType' object is not subscriptable

with regards to this line in write_input_files:

task = param['task'].upper()
aplowman commented 5 years ago

Workaround is to add param={'task': 'singlepoint'} to the invocation of write_input_files.