New Features
- Automated creation of cs2backbone data directory
- Reweighting analysis functions
- Added Ramachandran post-processing plotting utility
Enhancements
- Added tutorials
- Added EDS load/plot utilities
- Moved some methods from scripts to be standard
- No longer generates files in root directory
- More job interrupt resiliency
- Allowed kwargs to be updated when restarting
- New input examples
- Removed unused config code
Bug Fixed - Fixed density computation
Enhancements
- Pickling is handled by peptidesim
- Tests run significantly faster on bluehive
- You can now print peptidesim objects
- Removed no longer used code
New Features
- Added method assert chemical shift validity for biasing
Enhancements
- Updated to python3
- Added documentation examples
- Updated highest supported gromacs version to 2019 and plumed 2.6
Bug Fixes
- CPT files are now synched when doing replica-exchange
- Dependencies are now set and pinned
- EDS Bias restarts can work now beyond 2 restarts