- Implemented Locality Sensitive Hashing algorithm to speed up uniquify in LER construction.
- Refactored the LAMMPS read/write routines for dump files.
- Refactored the atom selection routines for GBs.
- Refactored the SOAP matrix calculation for GBs.
- Unit test coverage up to 100%.
- 100% unit test coverage for the
decomposition.py
module.