Metadata-Version: 2.1
Name: chic-lib
Version: 0.1.1
Summary: A set of tools for coarse-graining and back-mapping frameworks.
Home-page: https://github.com/tcnicholas/chic
Author: Thomas C Nicholas
Author-email: thomas.nicholas@chem.ox.ac.uk
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: scikit-learn
Requires-Dist: pymatgen
Requires-Dist: ase
Requires-Dist: networkx
Requires-Dist: crystal-toolkit
Requires-Dist: crystaltoolkit-extension

# CHIC
**C**oarse-graining **H**ybrid **I**organic **C**rystals.


## Installation
    
To install *chic* simply run:

```bash
pip install chic-lib
```

## Getting started

Install with `pip install chic-lib`, and you're ready to go!

By way of a quick example, ZIF-8 (CSD RefCode: FAWCEN) can be coarse-grained
by running:

```python
from chic import Structure

# read in structure and delete oxygen from the pores.
zif8 = Structure.from_cif('FAWCEN.cif')
zif8.remove_species('O')

# compute neighbour list, find atomic clusters, and coarse-grain. 
zif8.get_neighbours_crystalnn()
zif8.find_atomic_clusters()
zif8.get_coarse_grained_net()

# export structure as TopoCIF.
zif8.net_to_cif('ZIF-8-sod-cg.cif', write_bonds=True, name='ZIF-8-cg')
```

Head over to the [chic docs](https://tcnicholas.github.io/chic/) to see examples
and more details!

## ToDo list

- [x] Add docs.
- [ ] Add simple distance cut-off algorithm for neighbour list building.
- [ ] Add custom implementation of optimised CrystalNN algorithm.
- [ ] Integrate back-mapping code.
- [ ] Integrate extraction of local energies from LAMMPS dump format.

## Authors

Thomas C. Nicholas
