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
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
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for qcarchive_step-2023.3.30-py2.py3-none-any.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 133c401ce4dc6cadd9c593b9eea04f68ad8abe29c38d2a9f2c6665918128142c |
|
| MD5 | 4aa16e33fd76a9ec1140fa7e62d929b6 |
|
| BLAKE2b-256 | ca9be3b95c9ad33b4ee2543d0106a338c462090f4461eb3f41b5b15fafdcbc9d |
