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V0.10.7
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@mushroomfire mushroomfire released this 25 Apr 05:27
· 73 commits to master since this release
v0.10.7
1187fbe
  • Add phonon calculation feature based on the phonopy, supporting any kind of potential format.
  • Add atomic virial computation for eam/alloy potential.
  • Fix a bug for NEP interface.
  • Fix a bug for read_data.
  • Add feature of cell_opt, using lammps as calculation backend.
  • Add phonopy and lammps as optional package.
  • Add force_max and mode parameter for DFT2NEPXYZ class.
  • Support taichi>=1.7.1.
  • Support polars>=0.20.22.
  • Update readme.
  • No updating on GUI mode at this release.
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