A SEAMM plug-in for QCArchive
Project description
SEAMM QCArchive Plug-in
A SEAMM plug-in for QCArchive
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/qcarchive_step/index.html
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.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.
History
2026.3.1 – Internal: switching from deprecated library pkg_resources to importlib
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
Release history Release notifications | RSS feed
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