Metadata-Version: 2.4
Name: unitcell
Version: 0.1.1
Summary: Utility package to work and operate on periodic lattices and crystal structures
Author-email: anglyan <angel.yanguas@gmail.com>
License-Expression: BSD-3-Clause
Project-URL: Homepage, https://github.com/anglyan/unitcell.git
Keywords: crystal structure,unit cell,periodic lattice
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Development Status :: 4 - Beta
Classifier: Operating System :: OS Independent
Classifier: Environment :: Console
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Utilities
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: vec3>=0.2.0
Provides-Extra: test
Requires-Dist: pytest; extra == "test"
Provides-Extra: docs
Requires-Dist: zensical; extra == "docs"
Dynamic: license-file

# unitcell

Utility package to work and operate on periodic lattices and crystal structures

Documentation: https://anglyan.github.io/unitcell/

## About

`unitcell` is a utility package to work and operate on periodic lattices and
crystal structures. It was originally developed in 2008 as a helper
tool, and it has been recently updated to work with Python 3.0 and higher.

`unitcell` it is not intended to be a full-fledged crystallographic
package. For instance, it does not support CIF files. Its main purpose is to 
generate and operate in arbitrary lattice, to carry out common tasks such as:

- Create periodic lattices and export them as XYZ files for visualization.
- Customize the visible points to visualize features such as steps or vacancies.
- Compute pair distribution functions for each site and extract
  neightbor lists.
- Compute crystallographic directions and crystal plane orientations.
- Generate graph structures for kinetic Monte Carlo simulations.

## Status

`unitcell` is still in development and in process of being updated after a few
years in a drawer.

`unitcell` is licensed through the BSD licence.

