Input and output: cij.io

• Reading configuration: cij.io.config
  • apply_default_config()
  • read_config()
  • update_config()
  • validate_config()
• Traditional I/O
  • read_elast_data()
  • read_energy()
  • Traditional QHA input: qha_input
    • QHAInputData
      • QHAInputData.na
      • QHAInputData.nm
      • QHAInputData.np
      • QHAInputData.nq
      • QHAInputData.nv
      • QHAInputData.volumes
      • QHAInputData.weights
    • QPointData
      • QPointData.coord
      • QPointData.modes
    • QPointWeight
      • QPointWeight.coord
      • QPointWeight.weight
    • VolumeData
      • VolumeData.energy
      • VolumeData.pressure
      • VolumeData.q_points
      • VolumeData.volume
    • read_energy()
    • write_energy()
  • Traditional QHA tabular output: qha_output
    • save_x_pt()
    • save_x_tp()
    • save_x_tv()
    • save_x_vt()
  • Traditional elast tabular output: elast_dat
    • ElastData
      • ElastData.cellmass
      • ElastData.lattice_parmeters
      • ElastData.nv
      • ElastData.volumes
      • ElastData.vref
    • ElastVolumeData
      • ElastVolumeData.static_elastic_modulus
      • ElastVolumeData.volume
    • apply_symetry_on_elast_data()
    • read_elast_data()

Input and output handling.

cij.io.apply_default_config(input_dict)

Return type

dict

cij.io.read_config(fname, validate=True)

Reading JSON and YAML configuration.

Parameters

• fname (Union[str, Path]) – name or path of the configuration file; type of parser used will be determined by the extension of the configuration file (.json, .yml or .yaml).

• validate (bool) – whether the input needs to be validated

Return type

dict

Returns

the configuration object