Integrate reading/writing restart files with reading/writing nep.txt files

Paul Erhartrequested to merge
api/integrate-restart-io-with-model-io into master

Summary

read_model and Model.write now accept an optional restart_file keyword argument, allowing the NEP model file and its restart file to be read or written in a single call. The standalone read_restart and write_restart methods remain available for cases where only the restart file needs to be handled.

Changes

calorine/nep/model.py

  • read_model(filename, restart_file=None): if restart_file is provided, calls model.read_restart(restart_file) before returning the model and populates model.restart_parameters.
  • Model.write(filename, restart_file=None): if restart_file is provided, calls self.write_restart(restart_file) after writing the model file.
  • Both functions have updated NumPy-style docstrings documenting the new parameter.

tests/test_nep_model.py

Updated the following tests to exercise the new keyword arguments instead of calling read_restart/write_restart separately:

  • test_read_nep_restart
  • test_write_nep_restart
  • test_modify_sigma_nep_restart
  • test_modify_species

Usage

# Before
model = read_model('nep.txt')
model.read_restart('nep.restart')

model.write('nep_modified.txt')
model.write_restart('nep_modified.restart')

# After
model = read_model('nep.txt', restart_file='nep.restart')
model.write('nep_modified.txt', restart_file='nep_modified.restart')

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