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tdaff / automation

BSD 3-Clause "New" or "Revised" License
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Error for undefined potentials #18

Closed tdaff closed 13 years ago

tdaff commented 13 years ago

Original report by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

Some atom types have no potential parameters, so should be set to zero. Possibly issue a warning in case needed potential parameters are missed out?

Current behaviour (no parameters set for L):

#!python

Traceback (most recent call last):
  File "../faps.py", line 1221, in <module>
    main()
  File "../faps.py", line 1215, in main
    my_simulation.job_dispatcher()
  File "../faps.py", line 191, in job_dispatcher
    self.run_fastmc()
  File "../faps.py", line 392, in run_fastmc
    config, field = self.structure.to_fastmc(self.options)
  File "../faps.py", line 693, in to_fastmc
    sigma, epsilon = lorentz_berthelot(force_field[left], force_field[right])
KeyError: 'L'

Expected output:

Parameters for L are set to 0.0

tdaff commented 13 years ago

Original comment by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

Note: should still be able to explicitly set a predefined potential to zero.

tdaff commented 13 years ago

Original comment by Tom Daff (Bitbucket: tdaff, GitHub: tdaff).

zero unspecified potentials closes #18