History

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.