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
1 maintainer
Metadata
1 maintainer
Release files for castep-parse 0.2.3
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| castep-parse-0.2.3.tar.gz | 19.9 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| castep_parse-0.2.3-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 45.6 kB
Release files / castep-parse-0.2.3.tar.gz
| Download URL | castep-parse-0.2.3.tar.gz |
|---|---|
| Size | 19.9 kB |
| Tags | Source |
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Release files / castep_parse-0.2.3-py3-none-any.whl
| Download URL | castep_parse-0.2.3-py3-none-any.whl |
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| Size | 25.7 kB |
| Tags | Python 3 |
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twine/3.1.1 pkginfo/1.5.0.1 requests/2.23.0 setuptools/46.1.3.post20200325 requests-toolbelt/0.9.1 tqdm/4.45.0 CPython/3.8.2
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