PyXtal-v0.6.4

• update the get_transition function (#247 #248)
• Improve the get_1D_representation function
• update pymatgen dependency

PyXtal-v0.6.3

Enabled the get_forcefield function

PyXtal-v0.6.2 (Action)

Improve the functionality for molecular module and manage PyPI upload via GitHub action.
To test...

PyXtal-v0.6.1

• Drop the dependency of numba
• Reset py3Dmol to be optional #225
• add the initial support of close packing plane detection #196
• Fix some bugs in crystal structure generation with the pre-assigned wps

PyXtal-v0.6.0

• Fix Cannot extract the right mapping from spglib #228

• Fix PyXtal Build #226

• update the pymatgen pandas dependencies to speed up pip install

• fix the coordination error

• fix build bug and add wp.short_distances function

• try to create optional deps

• fix the issue for speical site in mol xtal

• fix the generation issue by adjusting lattice more frequently #224

PyXtal-0.5.9

• correct the get_dof fun
• add more output in wp_lib
• test py3.11+
• modify the gen_wp_lib function
• improve the build function

PyXtal-v0.5.8

• fix distance checker #218
• modifty ase calculator
• Fix typo in Tol_matrix.get_tol
• fix the bug in pyxtal utility
• add subgroup option
• update the wp_lib func
• fix some issues in gulp calculator

PyXtal-v0.5.7

• add the symmetry option in gulp
• modify gulp
• fix some bugs
• add the option to exclude i-i interaction
• update the representation function to get array
• distance checker bug in molecular crystals
• add generate_wp_lib func
• update lattice function

PyXtal-v0.5.6

• add an interface for dimensionality calc
• add the option to set coordination env
• add get_dofs for lattice
• add wp.get_label() function
• add resort(), lattice_dof, and improved gulp
• add the support to generate 1d-rep for atom sites
• add 1d-rep for lattice

PyXtal-v0.5.4

• Update the DFTB Calculator to parse the band structure