- Fix some tiny bugs related to from_spg_wps_rep - Largely improve the ff_opt option in optimization
1.0.6
Fix the space group site symmetry bug 295
1.0.5
- add cut_lattice function 291 - enable HTOCSP ff-opt mode - add pre_opt flag to HTOCSP - enable discrete representation in atomic crystal - add ase_opt to the interface (for the calling of ANI and MACE)
1.0.4
- Improve the VASP/MACE calculator - Debugged the SO3 descriptor - Fix some bugs in from_seed, get_tabular_representations.... etc
1.0.3
- Enable MPI for both lego.builder and optimize module 272 - optimize the memory usages in symmetry module - added a `from_prototype` function 221
1.0.2
- Fix severals issues related to merge with pyocse - Added pyxtal.lego module