seamm_util
Project description
SEAMM Util
Utility classes and functions that support other SEAMM tools
Free software: BSD license
Documentation: https://seamm-util.readthedocs.io.
Features
TODO
Credits
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under awards OAC-1547580 and CHE-2136142
History
- 2024.4.22 – Moving user preferences to ~/.seamm.d
To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc
Moved seamm.ini from ~/SEAMM to ~/seamm.d since it only contains personal preferences.
- 2023.11.12 – Internal update
Versioneer needed to be updated to account for changes in configparser.
- 2023.11.11 – Updated for changes in Zenodo
Zenodo updated and made small changes to their API, which required changes in SEAMM.
Consolidated all private information about the user and their keys for Zenodo in ~/.seammrc
- 2023.6.4 – Added more unit conversions to support thermochemistry
added E_h/K –> kJ/mol/K
- 2023.4.6 – Added more unit conversions to support Buckingham potentials
added e.g. eV*Å^6 to kcal/mol*Å^6 to support Buckingham pontetials
- 2023.2.28 – Added a compact JSON encoder
To make the schema-type JSON more human-readable.
- 2022.11.3 – More conversions involving substance (mol) to number
Added energy/mol/Å^2 –> energy/Å^2 for force constants
Added energy/mol/Å^3 –> energy/Å^3 for stress/pressure/elastic constants
- 0.1.0 (2017-12-07)
First release on PyPI.
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