- Re-organized WP_merge and orientations_in_wp - Fix a bug in find torsions - Add a function to generate molecular conformers that are compatible with WP 160 .
0.3.1
- a slab representation to show the molecule in the xtal 151 - automatically added the missing H atoms from an expt. cif file 153 - Generate the mol.xtal from a building block 155
0.3.0
- Enable reading the cocrystal cif with different geometry - Add a few function to parse molecular crystal (get_density, get_zprime, check_special_site function, get_num_torsions, .etc)
0.2.9
- improve 1D representation - fix some bugs in vxrd
0.2.8
- add representation class for mol. xtal 145 - fix several bugs in reading the seeds for mol. xtal.
0.2.7
- Add torsion angles support 144 - Add the bond length data for reading the cif file 143