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v0.10.9
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@mushroomfire mushroomfire released this 20 Jun 08:49
· 53 commits to master since this release
v0.10.9
62eb05d
  • Refactor the code about generating box, supporting all triclinic box now. The previous version only support lammps style triclinic box.
  • Add the farthest point sampling method to select the configuration by descriptor.
  • Add stress_max parameter for DFT2NEPXYZ class.
  • Fix a bug for obtaining descriptor in NEP interface.
  • Fix a bug for reading xyz.
  • Refactor code of unwraping position.
  • Let read/write xyz containing the global information, such as energy, virial and stress.
  • Add cutoff_radius and displacement parameter in Phonon class. Fix #4
  • Rewrite the plot_dispersion function to make users custom figures easily. Fix #5
  • Reading POSCAR dose not need to rotate the box.
  • Add MANIFEST.in file.
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