Releases: molssi-seamm/seamm_util
Releases · molssi-seamm/seamm_util
Bugfix: charts with multiple exes, plus units for force constants
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.
Added configuration file handler
- Added a configuration file handler that preserves comments in the file so that documentation is not stripped.
Added temperature-energy conversions
- Added conversions from temperature units, like K, to energy, like kJ/mol and vice versa.
- Used more of the Pint contexts, which should allow wavenumbers to frequency, etc.
Added support for URI's for files
- Now recognize URI's in the form local:path/to/file
- An optional URI handler can be passed in to resolve such URI's.
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.