grimme-lab/CENSO v2.1.1 on GitHub

Added some minor fixes as well as a refactor of the whole part/ensembledata/results structure.

Results are no longer stored in the MoleculeData objects but saved in CensoPart instances, which are created upon running a part. References to these instances are then appended to the EnsembleData object.
In case you used custom scripts for running CENSO, you will have to revise them for the new version.
Json outputs now contain more information and are structured slightly differently than before. Results can be found under the "results" key.
It is now finally possible to use the --loglevel flag correctly.
The omp setting was removed from the general settings section and can instead be found in Config.OMP from the params module. Nothing changes for the command line version.

What's Changed

Full Changelog: v2.1.0...v2.1.1