PyXtal-v1.1.4

What's Changed

• Optimize core symmetry/XRD/CIF hot paths by @rlaplaza in #333
• Bump python-dotenv from 0.17.1 to 1.2.2 in /flask by @dependabot[bot] in #334
• Bump idna from 3.7 to 3.15 by @dependabot[bot] in #335

New Contributors

• @rlaplaza made their first contribution in #333

Full Changelog: v1.1.3...v1.1.4

v1.1.3

What's Changed

• Bump urllib3 from 2.5.0 to 2.6.0 by @dependabot[bot] in #320
• Bump fonttools from 4.53.1 to 4.60.2 by @dependabot[bot] in #321
• Bump urllib3 from 2.6.0 to 2.6.3 by @dependabot[bot] in #324
• Bump werkzeug from 3.1.4 to 3.1.5 in /flask by @dependabot[bot] in #325
• Fix KeyError when _ environment variable is not set by @kangmg in #326
• Fix #330 by @kazeevn in #331
• Fix some typos by @gbaydin in #329
• Bump flask from 2.3.2 to 3.1.3 in /flask by @dependabot[bot] in #328
• Bump werkzeug from 3.1.5 to 3.1.6 in /flask by @dependabot[bot] in #332

New Contributors

• @kangmg made their first contribution in #326
• @kazeevn made their first contribution in #331
• @gbaydin made their first contribution in #329

Full Changelog: v1.1.2...v1.1.3

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)