Releases: qzhu2017/PyXtal
Releases · qzhu2017/PyXtal
PyXtal v0.1.3
- reorganized the symmetry code
- fixed a bug in lattice mutation
- reorganized the t-subgroup function
- fixed a bug when the site is given
- added the seed function to load ase/pymatgen structure
PyXtal v0.1.2
- fixed some bugs in subgroup function
- updated the tutorial for atomic crystals
PyXtal v0.1.1
Added an initial support on the subgroup function.
PyXtal v0.1.0
- Switch the travis support to GitHub
- constrain the molecular center to the unit cell when exporting the structure to ASE/Pymatgen
- add the reading force function to the gulp calculator.
PyXtal v0.0.9
- Improved the visualization of low-dimensional systems
- Added working examples
PyXtal v0.0.8
- Improved the molecular orientation function
- added an option to check the starting orientation of the molecule
- added the GULP interfaces for simple atomic crystals
PyXtal v0.0.7
- Reorganize the molecular crystal functions
- improve the speed of distance calculations (project_point, distance matrix)
PyXtal v0.0.6
- 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
PyXtal-v0.0.5
- 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
PyXtal-v0.0.4
Improve the generation of organic crystals