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
Do something useful
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
castep-parse-0.2.0.tar.gz
(18.7 kB
view hashes)
Built Distribution
Close
Hashes for castep_parse-0.2.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 72346c22221057a1278c39811478e15f9018e98ae457bc4491eceda4ca97808b |
|
MD5 | 26beb1844907b955d3e59c1c33bbf383 |
|
BLAKE2b-256 | 556aeacf4a10774c8ec8f7d0170881e86446f4f7144610b58ea00f60569b6058 |