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

PyXtal v0.5.3

Support python3.10 (#206) and updated the test workflow

PyXtal v0.5.2

Supports on PyXtal_DFTB, PyXtal_Symmetry_relation and MolecularPacking

PyXtal v0.5.1

• Supported the H-bond energy calculation for spherical image
• Improved the function to read structure from CSD

PyXtal v0.5.0

• Implement the image approach to represent crystal packing #204 (Not support H-bond system yet)

PyXtal v0.4.9

Fix several issues related to space group settings

PyXtal v0.4.8

• Full support on 530 complete list of space groups
• Reorganization of documentations

PyXtal v0.4.7

• Enabled handling the Group and symmetry by Hall number (#192)
• Extended the support to 530 Hall numbers.