seamm-util 2024.7.25

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

2024.7.25 – Added configuration file handler

• Added a configuration file handler that preserves comments in the file so that documentation is not stripped.

2024.7.15 – Added temperature-energy conversions

• Added conversions from temeprature units, like K, to energy, like kJ/mol and vice versa.

• Used more of the Pint contexts, which should allow wavenumbers to frequency, etc.

2024.6.27 – Added support for URI’s

• Now recognize URI’s in the form local:path/to/file

• An optional URI handler can be passed in to resolve such URI’s.

2024.6.5 – Bugfix: Handling of duplicates in lists

• Roundoff in floating point numbers caused some duplicates to be missed. The code now checks for duplicates in a more robust way.

2024.4.30 – Added utility for handling list definitions

• Add list_definition.py with parse_list()

• Updated makefile for doctests.

2024.4.26 – Removed debug printing

• Some debug printing was accidentally left in the code.

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.