Metadata-Version: 2.1
Name: wailord
Version: 0.0.1
Summary: Wailord is a python library to interact with ORCA
Home-page: https://github.com/HaoZeke/wailord
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://github.com/HaoZeke/wailord
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://img.shields.io/travis/HaoZeke/wailord.svg
        :target: https://travis-ci.com/HaoZeke/wailord

.. image:: https://readthedocs.org/projects/wailord/badge/?version=latest
        :target: https://wailord.readthedocs.io/en/latest/?badge=latest
        :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.readthedocs.io. **TBD**


Features
--------

* Integrates with SLURM in a manner of speaking

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

* By choice, the split-job syntax has not been included in the current formulation
  - The `pre` keyword is a notable exception, as it performs a geometry optimization of the `xyz` file before passing through to the rest of the calculations

Credits
-------

* This package was created with Cookiecutter_ and the `audreyr/cookiecutter-pypackage`_ project template.
* The image is from wallhaven.cc

.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`audreyr/cookiecutter-pypackage`: https://github.com/audreyr/cookiecutter-pypackage

