Metadata-Version: 2.1
Name: pymatgen-analysis-defects
Version: 0.0.5
Summary: Add-ons to pymatgen for defect analysis.
Home-page: https://github.com/materialsproject/pymatgen-analysis-defects
Author: Jimmy Shen
Author-email: jmmshn@gmail.com
Maintainer: Jimmy Shen
License: BSD
Keywords: pymatgen
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules

pymatgen-analysis-defects
=========================

|testing| |codecov|

This package is a collection of tools for analyzing defects in
materials. It is meant to replace the older
``pymatgen.analysis.defects`` modules. The code is currently installed
at ``pymatgen.analysis.defects2``. but will be moved to
``pymatgen.analysis.defects`` in the future.

The modules provided by this package are summarized below:


+-----------------+--------------------------------------------------------------+
| Module name     | Functionality                                                |
+=================+==============================================================+
| ``ccd``         | configuration-coordination diagrams.                         |
+-----------------+--------------------------------------------------------------+
| ``core``        | abstract definition of a defect (unit cell) + (defect site). |
+-----------------+--------------------------------------------------------------+
| ``corrections`` | corrections to the defect formation energy.                  |
+-----------------+--------------------------------------------------------------+
| ``finder``      | identify the position of defects automatically.              |
+-----------------+--------------------------------------------------------------+
| ``generators``  | analyze bulk crystal symmetry to generator defects.          |
+-----------------+--------------------------------------------------------------+
| ``supercells``  | code to generate supercells for simulating the defects.      |
+-----------------+--------------------------------------------------------------+
| ``thermo``      | formation energy diagram definitions.                        |
+-----------------+--------------------------------------------------------------+
| ``utils``       | miscellaneous utilities.                                     |
+-----------------+--------------------------------------------------------------+


.. |testing| image:: https://github.com/materialsproject/pymatgen-analysis-defects/actions/workflows/testing.yml/badge.svg?branch=main
   :target: https://github.com/materialsproject/pymatgen-analysis-defects/actions/workflows/testing.yml
.. |codecov| image:: https://codecov.io/gh/materialsproject/pymatgen-analysis-defects/branch/main/graph/badge.svg?token=FOKXRCZTXZ
   :target: https://codecov.io/gh/materialsproject/pymatgen-analysis-defects


