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