Metadata-Version: 2.1
Name: wailord
Version: 0.0.2
Summary: Wailord is a python library to interact with ORCA
Home-page: https://wailord.xyz
License: GNU General Public License v3
Keywords: wailord,quantum chemistry,orca
Author: Rohit Goswami
Author-email: rog32@hi.is
Requires-Python: >=3.7,<4.0
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: License :: Other/Proprietary License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
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Project-URL: Bug Tracker, https://github.com/HaoZeke/wailord/issues
Project-URL: Documentation, https://wailord.xyz
Project-URL: Repository, https://github.com/HaoZeke/wailord
Description-Content-Type: text/x-rst

=======
Wailord
=======

.. image:: https://w.wallhaven.cc/full/4x/wallhaven-4xgw53.jpg
        :alt: Logo of sorts

.. image:: https://img.shields.io/pypi/v/wailord.svg
        :target: https://pypi.python.org/pypi/wailord

.. image:: https://zenodo.org/badge/303189277.svg
        :target: https://zenodo.org/badge/latestdoi/303189277
        :alt: Zenodo Status

.. image:: https://img.shields.io/travis/HaoZeke/wailord.svg
        :target: https://travis-ci.com/HaoZeke/wailord

.. image:: https://api.netlify.com/api/v1/badges/2209e709-8d41-46ee-bf4d-0b116f9243b1/deploy-status
        :target: https://app.netlify.com/sites/wailord/deploys
        :alt: Documentation Status


.. image:: https://pyup.io/repos/github/HaoZeke/wailord/shield.svg
     :target: https://pyup.io/repos/github/HaoZeke/wailord/
     :alt: Updates


Wailord is a python library to interact with ORCA_


* Free software: GNU General Public License v3
* Documentation: https://wailord.xyz

Being written up. Till then feel free to use the ZenodoDOI_.


Features
--------

* Integrates with SLURM in a manner of speaking
* Generic helpers for building arbitrary input files
* Generates data-frames for all supported runs

Limitations
-----------

* By choice, the split-job syntax has not been included

Credits
-------

* Initially conceived during EFN115F_
* This package was based off the `audreyr/cookiecutter-pypackage`_ Cookiecutter_ template
* The image is from `wallhaven.cc`_
* The favicon is from Bulbagarden_

.. _ORCA: https://orcaforum.kofo.mpg.de/
.. _EFN115F: https://notendur.hi.is/~hj/reikniefnafr/
.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`audreyr/cookiecutter-pypackage`: https://github.com/audreyr/cookiecutter-pypackage
.. _ZenodoDOI: https://zenodo.org/badge/latestdoi/303189277
.. _Bulbagarden: https://archives.bulbagarden.net/wiki/File:321Wailord_AG_anime.png
.. _`wallhaven.cc`: https://wallhaven.cc/w/4xgw53

