- Improved the molecular orientation function - added an option to check the starting orientation of the molecule - added the GULP interfaces for simple atomic crystals
0.0.7
- Reorganize the molecular crystal functions - improve the speed of distance calculations (project_point, distance matrix)
0.0.6
- 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
0.0.5
- 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
0.0.4
Improve the generation of organic crystals
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.