Metadata-Version: 2.1
Name: pymatgen-analysis-defects
Version: 2022.7.19
Summary: Pymatgen extension for defects analysis
Author-email: Jimmy-Xuan Shen <jmmshn@gmail.com>
License: modified BSD
Project-URL: documentation, https://materialsproject.github.io/pymatgen-analysis-defects/
Project-URL: homepage, https://materialsproject.github.io/pymatgen-analysis-defects/
Project-URL: repository, https://github.com/hackingmaterials/pymatgen-analysis-defects
Keywords: high-throughput,automated,dft,defects
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Topic :: Other/Nonlisted Topic
Classifier: Topic :: Scientific/Engineering
Requires-Python: >="3.8"
Description-Content-Type: text/x-rst
Requires-Dist: pymatgen (==2022.7.19)
Requires-Dist: dscribe (>=1.2.1)
Provides-Extra: dev
Requires-Dist: pre-commit (>=2.12.1) ; extra == 'dev'
Provides-Extra: docs
Requires-Dist: sphinx (==5.0.2) ; extra == 'docs'
Requires-Dist: furo (==2022.6.21) ; extra == 'docs'
Requires-Dist: m2r2 (==0.3.2) ; extra == 'docs'
Requires-Dist: ipython (==8.4.0) ; extra == 'docs'
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Provides-Extra: strict
Requires-Dist: pymatgen (==2022.7.19) ; extra == 'strict'
Requires-Dist: dscribe (==1.2.1) ; extra == 'strict'
Provides-Extra: tests
Requires-Dist: pytest (==7.1.2) ; extra == 'tests'
Requires-Dist: pytest-cov (==3.0.0) ; extra == 'tests'

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

|testing| |codecov|

📄 `Full Documentation <https://materialsproject.github.io/pymatgen-analysis-defects/>`_


This package is a extension to ``pymatgen`` for performing defect analysis.
The package is designed to work with VASP inputs and output files and is meant
to be used as a namespace package extension to the main ``pymatgen`` library.
The new module has been redesigned to work closely with ``atomate2``.  While the the automation
frameworks is not required for this code to be useful, users are strongly encouraged to
to adopt the ``atomate2`` framework as it contains codified "best practices" for running defect calculations
as well as orchestrating the running of calculations and storing the results.

Previous versions of the defects code
-------------------------------------

This package is meant to replace the older ``pymatgen.analysis.defects`` modules.
The previous module was used by ``pyCDT`` code which will continue to work with version ``2022.7.8`` of ``pymatgen``.
Newer releases of ``pymatgen`` will only contain a stub in ``pymatgen.analysis.defects`` and this package must be installed separately.


.. |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
