Releases: molssi-seamm/seamm_util
Releases · molssi-seamm/seamm_util
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
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
Improvements to unit handling.
Merge pull request #46 from molssi-seamm/dev Added default units for elementary charge (e).
Improved handling of grids of plots
Gave control over spacing between plots in grids.
Added elemental data
Added elemental densities and electron configuration to support DFTB+ and use of Vegard's law or similar approximate methods for cell volume.
Loosened need for Zenodo log-in
Only needed is uploading flowcharts.
Control over which database to use.
Added a --database
flag to give which database to use. Defaults to ./seamm.db. Also added a --read-only
flag.