seamm-util 2023.6.4

seamm_util

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

2023.6.4 – 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.