Metadata-Version: 2.1
Name: libcasm-configuration
Version: 2.0a1
Summary: CASM configuration comparison and enumeration
Author-email: CASM developers <casm-developers@lists.engr.ucsb.edu>
License: LGPL2.1+
Project-URL: Homepage, https://prisms-center.github.io/CASMcode_docs/
Project-URL: Repository, https://github.com/prisms-center/CASMcode_configuration
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: C++
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE

<img alt="Shows the CASM logo" src="https://raw.githubusercontent.com/prisms-center/CASMcode_global/main/python/doc/_static/logo.svg" width="600" />

#### libcasm-configuration

The libcasm-configuration package is the CASM configuration comparison and enumeration module. This includes:

- Classes for representing supercells, configurations, clusters, and occupation events
- Methods for comparing and enumerating unique configurations, clusters, occupation events, and local environments
- Methods for generating orbits of symmetrically equivalent configurations, clusters, and occupation events
- Methods for copying configurations to make sub- or super-configurations
- Methods for generating symmetry groups, and constructing and applying symmetry representations
- Methods for performing irreducible space decompositions and finding symmetry adapted order parameters
- Methods for creating configurations with properties from mapped structures

#### Install

    pip install libcasm-configuration


#### Usage

See the [libcasm docs](https://prisms-center.github.io/CASMcode_pydocs/libcasm/overview/latest/).


#### About CASM

The libcasm-configuration package is part of the [CASM](https://prisms-center.github.io/CASMcode_docs/) open source software package, which is designed to perform first-principles statistical mechanical studies of multi-component crystalline solids.

CASM is developed by the Van der Ven group, originally at the University of Michigan and currently at the University of California Santa Barbara.

For more information, see the [CASM homepage](https://prisms-center.github.io/CASMcode_docs/).


#### License

GNU Lesser General Public License (LGPL). Please see the file LICENSE for details.

