Version 1.0.0 Release Candidate 1 has just been released! Click here to Download
Changelog
Major:
- Added extended Basis sets for alle macrocycles
- Added cavity size to computed properties
- Added Mode Calculator
- Added Export: Analysis bar charts
- Added Export: Viewport renders
- ⚠️ [bugfix - critical] changed porphyrin simulation to not use C20 two times ;)
- [bugfix] fixed UI block during detection phase
- [bugfix] batch processing ignored last item in list
- [bugfix] batch processing no longer reports failed items if count i 0
Minor:
- Updated dependencies
- Styling improvements
- Refactored some asynchronous code
- added depenabot alerts to repository
Note:
- tried web implementation with blazor --> Slow analysis. Will be revisited after official release.
-- jk