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Input file writers and output file parsers for the density functional theory code CASTEP.

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Input file writers and output file readers for the density functional theory code CASTEP.


pip install castep-parse


This code has generally been used for task=singlepoint and task=geometryoptimisation simulations. Consequently, input and output files associated with other simulation types are not yet supported.



  • read_castep_file
  • ️✅ read_geom_file
  • read_cell_file
  • read_output_files


  • write_cell_file
  • write_input_files


  • map_species_to_castep
  • get_castep_cell_constraints


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