Metadata-Version: 2.2
Name: koopmans
Version: 1.1.0
Summary: Koopmans spectral functional calculations with python and Quantum ESPRESSO
Author-email: Edward Linscott <edward.linscott@epfl.ch>, Riccardo De Gennaro <riccardo.degennaro@epfl.ch>, Nicola Colonna <nicola.colonna@psi.ch>
Project-URL: homepage, https://koopmans-functionals.org/
Project-URL: repository, https://github.com/epfl-theos/koopmans
Project-URL: google-group, https://groups.google.com/g/koopmans-users
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v2 (GPLv2)
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.10
Description-Content-Type: text/x-rst
License-File: LICENSE
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Requires-Dist: pybtex>=0.24
Requires-Dist: spglib>=1.9
Requires-Dist: upf-to-json>=0.9.5
Requires-Dist: ase-koopmans==0.1.6
Requires-Dist: scikit-learn>=1.0
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Provides-Extra: test
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========
koopmans
========

| |GH Actions| |Coverage Status| |GPL License| |Documentation Status|

For performing Koopmans spectral functional calculations with ``Quantum ESPRESSO``.

Installation
------------

This python package ``koopmans`` only contains a subset of the code that you will require to run Koopmans functional calculations. To install everything, download the full source code from `github <https://github.com/epfl-theos/koopmans>` and follow the installation instructions.

Running
-------
Calculations are run with the command

.. code-block:: bash

   koopmans <seed>.json

where <seed>.json is the ``koopmans`` input file. For more details, refer to the `online documentation <https://koopmans-functionals.org>`_.

Contact
-------
Written and maintained by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna (2020-)

For help and feedback email edward.linscott@gmail.com

.. |GH Actions| image:: https://img.shields.io/github/actions/workflow/status/epfl-theos/koopmans/tests.yml?master&label=master&logo=github
   :target: https://github.com/epfl-theos/koopmans/actions?query=branch%3Amaster
.. |Coverage Status| image:: https://img.shields.io/codecov/c/gh/epfl-theos/koopmans/master?logo=codecov
   :target: https://codecov.io/gh/epfl-theos/koopmans
.. |GPL License| image:: https://img.shields.io/badge/license-GPL-blue
   :target: https://github.com/epfl-theos/koopmans/blob/master/LICENSE
.. |Documentation Status| image:: https://readthedocs.org/projects/koopmans/badge/?version=latest
   :target: https://koopmans-functionals.org/en/latest/?badge=latest
   :alt: Documentation Status

