PyXtal v0.2.8

• add representation class for mol. xtal #145
• fix several bugs in reading the seeds for mol. xtal.

PyXtal-v0.2.7

• Add torsion angles support #144
• Add the bond length data for reading the cif file #143

PyXtal-v0.2.6

• Largely improved the subgroup function for molecular crystals (#142)
• Fix some inconsistency for wyckoff split

PyXtal-v0.2.5

• improve the subgroup function for organic crystals
• improve the reading seeds function for organic crystals

PyXtal v0.2.4

• support reading multiple molecular sites from a given cif/poscar (#141)
• fix a bug in the test script (#140)
• added cell transform function

PyXtal v0.2.3

• improve the optimize lattice function #137
• add the check distance function
• fix a minor bug #138 reported from user

PyXtal-v0.2.2

• support the recent major change in Pymatgen

PyXtal-v0.2.1

• fix the scipy issue #126
• fix the bugs of reading and optimizing the lattice for molecular crystals
• adjust some error message to warning

PyXtal-v0.2.0

• added a feature to generate the crystals with random seeds (#133)
• supergroup function with improved atomic mapping scheme
• supergroup function of splitting from three sites to one site

PyXtal v0.1.9

• Fix the incompatibility issue with scipy #126
• added the function to search for alternative Wyckoff setting of a crystal structure #124
• supergroup function can work for most structures #120
• A bit clean up in the code according to PyLint #130