🏆 Highlights --------------- - Add feature to calculate local WCP parameter, fix 8 - Remove NEP model output.
0.11.4
🏆 Highlights --------------- - Add feature to Minimizer class for optimizing the box. - Add many options for calculating SteinhardtBondOrientation, including the Voronoi neighbor, weighted by Voronoi face area and average version, fix 7 .
🐞 Bug fixes ----------------- - Fix a bug for reading xyz format with multi space.
0.11.3
🛠️ Other improvements --------------------------- - Upgrade the minimum polars to the latest version 1.8.0, so many code changes have been done. - Update doc.
0.11.2
🏆 Highlights --------------- - Add a new feature to calculate the distribution of bond length and bond angle.
🐞 Bug fixes ----------------- - Fix a typo bug for LammpsPotential.
🛠️ Other improvements --------------------------- - Add test script for lammps interface.
0.11.1
🏆 Highlights --------------- - Refactor the visualization code in Jupyter, make it more beautiful and convinient. - Add minimizer engine with FIRE method. - Add a new feature to calculate the atomic shear strain. - Add OrthogonalBox module to change triclinic box to rectangular box. - Add adaptive common neighbor analysis method. - Add IdentifyDiamondStructure method.
🚀 Performance improvements ----------------------------- - Improve the performance for split_dump and split_xyz method.
✨ Enhancements ----------------- - Add an example to compute Vacancy Formation energy. - Make CreatePolycrystalline module can accept any files as matrix. - Let the max type in LammpsPotential module is determined by given elemental list, enabling more flexible usage.
🐞 Bug fixes ----------------- - Fix a bug for cell_opt class. - Fix a bug for neighbor class. - Fix a bug for RDF with partial interaction in multi-elemental system. - Fix a bug for reading cp2k output file with OT method. - Let GUI model compatible with latest polars.
🛠️ Other improvements --------------------------- - Update NEP interface to V1.3, compatible with GPUMD 3.9.5. - Updated some documentations.
0.11.0
- Fix a bug for create_polycrystalline module. - Fix a bug for reading xyz.