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

Project description

PyPI version


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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