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

Project description

PyPI version

castep-parse

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

Installation

pip install castep-parse

Notes

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.

Functionality

Readers:

  • read_castep_file
  • ️✅ read_geom_file
  • read_cell_file
  • read_output_files

Writers:

  • write_cell_file
  • write_input_files

Utilities:

  • map_species_to_castep
  • get_castep_cell_constraints

Examples

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Project details


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