Pyxtal

Latest version: v1.0.6

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0.1.6

- 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.

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