Mdapy 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.