https://github.com/haozeke/wailord

An ORCA helper in python
https://github.com/haozeke/wailord

orca orca-quantum-chemistry python quantum-chemistry

Last synced: 3 months ago
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An ORCA helper in python

• Host: GitHub
• URL: https://github.com/haozeke/wailord
• Owner: HaoZeke
• License: other
• Created: 2020-10-11T18:44:25.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2023-11-16T04:48:17.000Z (about 1 year ago)
• Last Synced: 2024-09-17T08:50:45.421Z (4 months ago)
• Topics: orca, orca-quantum-chemistry, python, quantum-chemistry
• Language: Python
• Homepage: https://wailord.xyz
• Size: 8.91 MB
• Stars: 6
• Watchers: 3
• Forks: 0
• Open Issues: 4
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Codeowners: CODEOWNERS

Awesome Lists containing this project

README

        
=======

Wailord

=======

.. image:: https://raw.githubusercontent.com/HaoZeke/wailord/main/docs/img/cover.jpeg

        :alt: Logo of sorts from wallhaven

.. 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://github.com/HaoZeke/wailord/actions/workflows/build_wailord.yml/badge.svg

        :target: https://github.com/HaoZeke/wailord/actions/workflows/build_wailord.yml

        :alt: Build Status

.. 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