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
- 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.
Project details
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 seamm_util-2023.4.6-py2.py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 335896c45057b1fde0f7e0c5170acb7d4135aa43b793f92b0bcee7ed70a1b9c6 |
|
MD5 | 1cbd234ed9411bee830eeefe4086a43c |
|
BLAKE2b-256 | 1ac91273c49a9985f16f6e0a65f1ac05afaee0caf371c0d0fcfdc20cf1ec9544 |