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