seamm-util 2026.7.20

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

2026.7.20 – Internal: exclude _version.py from black

• Excluded the generated _version.py from the black lint/format targets in the Makefile, matching the other SEAMM packages, so make lint no longer flags it. No effect on the installed package.

2026.7.15 – Added a database-timeout option

• Added the “database-timeout” option (default 20 seconds) that controls how long SEAMM waits for the job database when it is locked by another job before giving up. This helps when many jobs start at the same time, for example a batch of jobs on a cluster.

2025.12.9 – Added transformation for density using g/mol/Å^3

2025.9.10 – Added velocity units for speed of sound

2025.8.27 – Added more pressure units

• Added MPa, GPa, and TPa to the default pressure units.

• Added units for 1/pressure and 1/temperature to support the thermomechanical step.

2025.8.18 – Added ability to output graphs to several formats

• Added graph output to HTML, PNG, JPEG, webp, SVG, and PDF

2024.8.22 – Bugfix: charts with multiple exes, plus units for force constants

• Add units for force constants (kJ/mol/Å^2,…)

• Fixed an issue naming axes in plots with multiple axes

2024.8.1 – Added default units for viscosity and fixed a bug in handling dimensions

• Added more default units: dynamic viscosity (cP, etc) and kinematic viscosity (cSt, etc)

• Fixed a bug handling unit dimensions since the order changed in Pint. Now they are put in a standard alphabetical order.

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.