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