Releases: molssi-seamm/seamm_util
Releases · molssi-seamm/seamm_util
Added support for URI's for files
Bugfix: Handling of duplicates in lists defined in the GUI
- Roundoff in floating point numbers caused some duplicates to be missed. The code now checks for duplicates in a more robust way. This affected lists in the GUI, such as the points in an Energy Scan step.
Added utility for handling list definitions
- Add list_definition.py with parse_list()
- Updated makefile for doctests.
Removed debug printing left accidentally
Merge pull request #55 from molssi-seamm/dev Removed debug printing.
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.
Internal update
- Versioneer needed to be updated to account for changes in configparser.
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
Added more unit conversions to support thermochemistry
- added E_h/K --> kJ/mol/K
Adding units to support Buckingham potentials
Merge pull request #50 from molssi-seamm/dev Adding units to support Buckingham potentials
Add Compact JSON Encoder
Added a Compact JSON Encoder to make schema-like JSON more human-readable