- revised the vasp interface - debugged the optimize lattice function - fully debugged the subgroup function - added a cif reader
0.1.5
Major improvement for group-subgroup relation - atomic crystals support the assignment of both t/k subgroups - molecular crystals support the assignment of t subgroup when the cell size does not change (permutation is allowed)
0.1.4
This is a major release
- Now the structure generation will be called from PyXtal - enable two styles for cif output - polish the structure perturbation function - enable the save/load dictionary function for pyxtal, pyxtal_molecule, atom_site, mol_site - simplify the Group class - add list_wyckoff_combinations
0.1.3
- reorganized the symmetry code - fixed a bug in lattice mutation - reorganized the t-subgroup function - fixed a bug when the site is given - added the seed function to load ase/pymatgen structure
0.1.2
- fixed some bugs in subgroup function - updated the tutorial for atomic crystals
0.1.1
Added an initial support on the subgroup function.