PyXtal-v1.1.2

What's Changed

• fix typo in script/pyxtal_csp_match by @DanielYang59 in #311
• Energy Calculations Using Different Methods by @mmukta in #314
• Bug fix layer group 52, Wyckoff position 4c by @rees-c in #317
• LATTE calculator by @mmukta in #315
• Bump werkzeug from 3.0.6 to 3.1.4 in /flask by @dependabot[bot] in #319
• using LATTE to optimize structure by @mmukta in #318

New Contributors

• @DanielYang59 made their first contribution in #311
• @rees-c made their first contribution in #317

Full Changelog: v1.1.1...v1.1.2

PyXtal-v1.1.1

What's Changed

• fix issue for rank and match by @mmukta in #308

New Contributors

• @mmukta made their first contribution in #308

Full Changelog: v1.1.0...v1.1.1

PyXtal-v1.1.0

What's Changed

• Bump requests from 2.32.3 to 2.32.4 by @dependabot[bot] in #303
• Bump urllib3 from 2.2.2 to 2.5.0 by @dependabot[bot] in #304

Full Changelog: v1.0.9...v1.1.0

PyXtal-v1.0.9

• Improve the subgroup function
• Improve the lego optimization function

PyXtal-v1.0.8

• Fix bugs in update_db_topology
• Fix bugs in getting the 1D-rep
• Add the space group representation

PyXtal-v1.0.7

• Fix some tiny bugs related to from_spg_wps_rep
• Largely improve the ff_opt option in optimization

PyXtal-v1.0.6

Fix the space group site symmetry bug #295

PyXtal-v1.0.5

• add cut_lattice function #291
• enable HTOCSP ff-opt mode
• add pre_opt flag to HTOCSP
• enable discrete representation in atomic crystal
• add ase_opt to the interface (for the calling of ANI and MACE)

PyXtal-v1.0.4

• Improve the VASP/MACE calculator
• Debugged the SO3 descriptor
• Fix some bugs in from_seed, get_tabular_representations.... etc

PyXtal-v1.0.3

• Enable MPI for both lego.builder and optimize module #272
• optimize the memory usages in symmetry module
• added a from_prototype function #221