=======================
SEAMM QCArchive Plug-in
=======================
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.. image:: https://codecov.io/gh/molssi-seamm/qcarchive_step/branch/master/graph/badge.svg
:target: https://codecov.io/gh/molssi-seamm/qcarchive_step
:alt: Code Coverage
.. image:: https://github.com/molssi-seamm/qcarchive_step/workflows/CodeQL/badge.svg
:target: https://github.com/molssi-seamm/qcarchive_step/security/code-scanning
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:target: https://molssi-seamm.github.io/qcarchive_step/index.html
:alt: Documentation Status
.. image:: https://img.shields.io/pypi/v/qcarchive_step.svg
:target: https://pypi.python.org/pypi/qcarchive_step
:alt: PyPi VERSION
A SEAMM plug-in for QCArchive
* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/qcarchive_step/index.html
* Code: https://github.com/molssi-seamm/qcarchive_step
Features
--------
* Please edit this section!
Acknowledgements
----------------
This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
is based on the excellent Cookiecutter_.
.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.
.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov
=======
History
=======
2023.3.30 -- Initial working version, with documentation.
With the following functionality:
* Creation of QCArchive datasets from SEAMM
* Adding structures to entries in a dataset
* Retrieving structures from a QCArchive dataset back into SEAMM
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