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Mdapy 0.11.1

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@mushroomfire mushroomfire released this 18 Sep 17:21
· 1 commit to master since this release
v0.11.1
d417daa

🏆 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.
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