- Fix k-group splitting 252 - Improve database function - Add tab_representation - Add space group representation 250 - Improve wyckoff_position class 253 251
0.6.5
- Improve the site-symmetry notation 249 - Improve the handling of smiles string and representation for molecular crystals.
0.6.4
- update the get_transition function (247 248) - Improve the get_1D_representation function - update pymatgen dependency
0.6.3
Enabled the get_forcefield function
0.6.2
Improve the functionality for molecular module and manage PyPI upload via GitHub action. To test...
0.6.1
- Drop the dependency of numba - Reset py3Dmol to be optional 225 - add the initial support of close packing plane detection 196 - Fix some bugs in crystal structure generation with the pre-assigned wps