semvec/pypi-packages huggingface dataset:
qcarchive-step 2023.3.30
A SEAMM plug-in for QCArchive
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart

=======================
SEAMM QCArchive Plug-in
=======================

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   :target: https://github.com/molssi-seamm/qcarchive_step/actions
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   :target: https://codecov.io/gh/molssi-seamm/qcarchive_step
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   :target: https://github.com/molssi-seamm/qcarchive_step/security/code-scanning
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   :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