aplowman / castep-parse Goto Github PK

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()

Is there functionality in castep-parse to parse .res files? Specifically, I'm trying to extract the structure in SHELX format and data like pressure, volume, enthalpy, spin and symmetry.

It seems that if the version finding fails, the whole reader fails. This is because unless the version is found, no "version" variable is made, so the next if statement fails.

Can this be avoided by using an else statement and setting the version to nan?

Traceback (most recent call last):
File ".\importer.py", line 95, in
data = cp.readers.read_castep_file(fn1)
File "c:\users\amund\documents\megasync\prosjekter\castep-parse\castep_parse\utils.py", line 391, in decorated
return func(lines, *args, **kwargs)
File "c:\users\amund\documents\megasync\prosjekter\castep-parse\castep_parse\readers.py", line 64, in read_castep_file
run = parse_castep_run(run_str, run_idx)
File "c:\users\amund\documents\megasync\prosjekter\castep-parse\castep_parse\readers.py", line 703, in parse_castep_run
header = parse_castep_file_header(header_str)
File "c:\users\amund\documents\megasync\prosjekter\castep-parse\castep_parse\readers.py", line 866, in parse_castep_file_header
if not version:
UnboundLocalError: local variable 'version' referenced before assignment