Metadata-Version: 2.1
Name: castep-parse
Version: 0.1.2
Summary: Input file writers and output file parsers for the density functional theory code CASTEP.
Home-page: UNKNOWN
Author: Adam J. Plowman
Author-email: adam.plowman@manchester.ac.uk
License: UNKNOWN
Project-URL: Github, https://github.com/aplowman/castep-parse
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: mendeleev

# 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


