Metadata-Version: 2.3
Name: python-autojob
Version: 0.12.0b1
Summary: tools for automating job creation and management for DFT calculations
Project-URL: Changelog, https://gitlab.com/ugognw/python-autojob/-/blob/main/CHANGELOG.rst
Project-URL: Documentation, https://python-autojob.readthedocs.io/
Project-URL: Issues, https://gitlab.com/ugognw/python-autojob/-/issues
Project-URL: Source, https://gitlab.com/ugognw/python-autojob
Author-email: Ugochukwu Nwosu <ugognw@gmail.com>
License-File: AUTHORS.rst
License-File: LICENSE
Keywords: automation,dft,hpc,matter modeling
Classifier: Development Status :: 3 - Alpha
Classifier: Framework :: Sphinx
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Operating System :: POSIX
Classifier: Operating System :: Unix
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
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Description-Content-Type: text/x-rst

========
Overview
========

.. start elevator-pitch

``autojob`` is a (semi-)automatic framework for DFT job automation on massively parallel
computing resources. With ``autojob``, you can manage complex, automated workflows while
still retaining the flexibility to stop, make job-level changes, and resume the workflow.

.. end elevator-pitch

.. image:: docs/source/_static/autojob_light.png
   :align: center

.. start quickstart

Requirements
============

``autojob`` requires the following dependencies:

* Python 3.11+
* ase
* numpy
* scipy
* ccu
* emmet
* monty
* shortuuid
* pymatgen
* click
* Jinja2
* pydantic
* pydantic-settings
* cclib

Installation 🛠️
===============

(WIP)

``autojob`` can be installed via ``pip``:

.. code-block:: shell

    pip install python-autojob

You can also install the in-development version with ssh:

.. code-block:: shell

    pip install git+ssh://git@gitlab.com/ugognw/python-autojob.git@development"

or https

.. code-block:: shell

    pip install git+https://gitlab.com/ugognw/python-autojob.git

.. end quickstart

Documentation
=============

https://python-autojob.readthedocs.io/
