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