PyXtal v0.1.6

• revised the vasp interface
• debugged the optimize lattice function
• fully debugged the subgroup function
• added a cif reader

PyXtal v0.1.5

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)

PyXtal v0.1.4

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

PyXtal v0.1.3

• 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

PyXtal v0.1.2

• fixed some bugs in subgroup function
• updated the tutorial for atomic crystals

PyXtal v0.1.1

Added an initial support on the subgroup function.

PyXtal v0.1.0

• Switch the travis support to GitHub
• constrain the molecular center to the unit cell when exporting the structure to ASE/Pymatgen
• add the reading force function to the gulp calculator.

PyXtal v0.0.9

• Improved the visualization of low-dimensional systems
• Added working examples

PyXtal v0.0.8

• Improved the molecular orientation function
• added an option to check the starting orientation of the molecule
• added the GULP interfaces for simple atomic crystals

PyXtal v0.0.7

• Reorganize the molecular crystal functions
• improve the speed of distance calculations (project_point, distance matrix)