Metadata-Version: 2.1
Name: aiida-orca
Version: 0.5.1
Summary: AiiDA plugin for ORCA code
Home-page: https://github.com/pzarabadip/aiida-orca
Author: Pezhman Zarabadi-Poor
Author-email: pzarabadip@gmail.com
License: MIT
Platform: UNKNOWN
Classifier: Environment :: Plugins
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Framework :: AiiDA
Description-Content-Type: text/markdown
Requires-Dist: aiida-core[atomic_tools] (<2.0.0,>=1.0.0)
Requires-Dist: cclib
Provides-Extra: docs
Requires-Dist: sphinx ; extra == 'docs'
Requires-Dist: sphinxcontrib-contentui ; extra == 'docs'
Requires-Dist: sphinx-rtd-theme ; extra == 'docs'
Requires-Dist: sphinxcontrib-details-directive ; (python_version >= "3.0") and extra == 'docs'
Provides-Extra: pre-commit
Requires-Dist: pre-commit (==2.0.1) ; extra == 'pre-commit'
Requires-Dist: yapf (==0.28.0) ; extra == 'pre-commit'
Requires-Dist: prospector (==1.2.0) ; extra == 'pre-commit'
Requires-Dist: pylint (==2.4.4) ; extra == 'pre-commit'
Provides-Extra: test
Requires-Dist: pgtest (==1.2.0) ; extra == 'test'
Requires-Dist: pytest (<5.0.0,>=4.4) ; extra == 'test'
Requires-Dist: pytest-cov (<3.0.0,>=2.6.1) ; extra == 'test'




![logo](./miscellaneous/aiida-orca_logo.png)

# aiida-orca
[AiiDA](www.aiida.net) plugin for [orca](https://orcaforum.kofo.mpg.de/app.php/portal) package

**DISCLAIMER**: Under heavy development!

[![Actions Status](https://github.com/pzarabadip/aiida-orca/workflows/Build/badge.svg)](https://github.com/pzarabadip/aiida-orca/actions)
[![PyPI version](https://badge.fury.io/py/aiida-orca.svg)](https://badge.fury.io/py/aiida-orca)
[![codecov](https://codecov.io/gh/pzarabadip/aiida-orca/branch/master/graph/badge.svg)](https://codecov.io/gh/pzarabadip/aiida-orca)
[![GitHub license](https://img.shields.io/badge/License-MIT-blue.svg)](https://github.com/pzarabadip/aiida-orca/blob/master/LICENSE)

Compatible with:

[![aiida-core](https://img.shields.io/badge/AiiDA-%3E=1.1,%3C2.0-007ec6.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D)](https://www.aiida.net/)
[![orca](https://img.shields.io/badge/ORCA-v4.2.1-007ec6.svg)](https://orcaforum.kofo.mpg.de/app.php/portal)
[![openmpi](https://img.shields.io/badge/OpenMPI-v2.1.6-007ec6.svg)](https://www.open-mpi.org/)


<!-- [![PyPI version](https://badge.fury.io/py/aiida-orca.svg)](https://badge.fury.io/py/aiida-orca) -->
<!-- [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-orca.svg)](https://pypi.python.org/pypi/aiida-orca/) -->

<!-- [![DOI](https://zenodo.org/badge/201230518.svg)](https://zenodo.org/badge/latestdoi/201230518) -->


# Installation
```console
git clone https://github.com/pzarabadip/aiida-orca
cd aiida-orca
pip install -e .
```

**NOTE** Currently, it is minimal plugin for an ongoing project. It will be updated to be able for doing wider ranger of calculations.

# Contact
`pzarabadip@gmail.com`

# Acknowledgment
I would like to thank the funding received from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Actions and cofinancing by the South Moravian Region under agreement 665860. This software reflects only the authors’ view and the EU is not responsible for any use that may be made of the information it contains.

![aiida-orca](miscellaneous/ackn_logo.png)


