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)

PyXtal v0.0.6

• Added the visualization function for both molecular/atomic crystals
• Added the function of lattice mutation and optimization
• largely improved the generation of molecular crystal
• fix the bug of generating molecular crystals occupying the special Wyckoff sites

PyXtal-v0.0.5

• heavy reformats (separate tolerance, lattice, io classes)
• allow the user to assign the desired Wyckoff list for atomic systems (suggested by Rhys Goodall)
• largely improved the generation of molecular crystal
• added a cif writer to molecular crystal
• added the rotation/translation function to play with the molecular Wyckoff sites

PyXtal-v0.0.4

Improve the generation of organic crystals

PyXtal_0.0.3

A bug fix on the generation of multiple component systems. Now the chemical formula for the generated structure is always consistent with the requested chemical formula.

PyXtal-v0.0.2

PyXtal-v0.0.2

Some minor fixes before the preparation of code paper.