RMG-database v2.0.0
In conjunction with the release of RMG-Py v2.0.0, an updated package for the RMG-database has also been released.
This release brings some new additions and fixes:
- Polycyclic thermochemistry estimation improved:
- polycyclic database reorganized and more entries added in systematic way (
input.thermo.groups.polycyclic
)
- polycyclic database reorganized and more entries added in systematic way (
- Database entry accessibility tests:
- Fixes existing inaccessible entries in solvation/statmech/thermo of RMG-database