pAPRika v1.0.4
- Refactor codes for
setup.py
andanalysis.py
modules to allow a smoother integration withOpenFF-Evaluator
- OpenMM restraints code is now decoupled from
setup.py
and placed in a separate filerestraints/openmm.py
- Updated install requirements to Ambertools v20
- Added hydrogen mass repartitioning option to
TLeap
API module - Minor bug fixes