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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