Metadata-Version: 2.4
Name: wailord
Version: 0.1.4
Summary: Wailord is a python library to interact with ORCA
Project-URL: Homepage, https://wailord.xyz
Project-URL: Repository, https://github.com/HaoZeke/wailord
Project-URL: Documentation, https://wailord.xyz
Author-email: Rohit Goswami <rgoswami@ieee.org>
Maintainer-email: Rohit Goswami <rgoswami@ieee.org>
License: GPL-3.0-only
License-File: AUTHORS.rst
License-File: LICENSE
Keywords: orca,quantum chemistry,wailord
Classifier: Development Status :: 4 - Beta
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.10
Requires-Dist: chemparseplot>=1.9.8
Requires-Dist: click>=8.1.7
Requires-Dist: cookiecutter>=2.4.0
Requires-Dist: numpy>=1.26
Requires-Dist: pandas>=2.2.0
Requires-Dist: parsimonious>=0.10.0
Requires-Dist: pint-pandas>=0.5
Requires-Dist: pint>=0.22
Requires-Dist: pyyaml>=6.0.1
Requires-Dist: rgpycrumbs>=1.9.18
Provides-Extra: grammar
Requires-Dist: chemparseplot[grammar]>=1.9.8; extra == 'grammar'
Provides-Extra: pychum
Requires-Dist: pychum>=1.4.0; extra == 'pychum'
Provides-Extra: suite
Requires-Dist: chemparseplot[grammar]>=1.9.8; extra == 'suite'
Requires-Dist: pychum>=1.4.0; extra == 'suite'
Provides-Extra: test
Requires-Dist: chemparseplot[grammar]>=1.9.8; extra == 'test'
Requires-Dist: pytest-datadir>=1.5.0; extra == 'test'
Requires-Dist: pytest>=7.0; extra == 'test'
Description-Content-Type: text/x-rst

=======
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
--------

* Part of the **rgpkgs** suite: depends on ``rgpycrumbs`` (config/pins/ensure_import)
  and ``chemparseplot`` (unit helpers). Suite config is shared
  (``~/.config/rgpkgs/config.toml``, project ``rgpkgs.toml``) — wailord does not
  invent its own pin file. See ``wailord.suite``.

* 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

Migration (rgpkgs suite)
------------------------

Wailord is a **batch / experiment shell** for ORCA workflows. Parsing and
plotting belong in **chemparseplot**; new ORCA inputs belong in **pychum**.

* ``wailord.io.xyz.xyzIO`` → ``chemparseplot.api.parse_xyz`` /
  ``chemparseplot.parse.grammar``
* ``wailord.io.orca.parseOut`` → ``chemparseplot.api.parse_orca_final_energy`` /
  ``parse_orca_text_summary``
* ``wailord.io.orca.orcaVis`` → chemparseplot plot/parse modules for surfaces
* ``wailord.io.inp.inpGenerator`` → ``pychum.render_orca`` (deprecated wrapper)

Install suite peers::

    pip install 'chemparseplot[grammar]' pychum rgpycrumbs

Cookiecutter experiment scaffolding stays in ``wailord.exp``. eOn CON/outcome
I/O never lives in wailord — use chemparseplot and `readcon-core <https://github.com/lode-org/readcon-core>`_ (PyPI: `readcon <https://pypi.org/project/readcon/>`_).
