- Clarifies handling of ASE environment variables by defining them at import time rather than calculator instantiation time. Can help with debugging rare edge cases.
0.11.19
Fixed
- Fixed automatic setting of D4 parameters for r2SCAN
0.11.18
Changed
- Decrease the verbosity of the bader and chargemol analyses when they don't run.
0.11.17
Added
- Added automatic r2SCAN D4 parameter settings for Vasp calculator
0.11.16
Changed
- VASP: Automatic setting of `NCORE` to sqrt( of cores) unless otherwise specified