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v1.4.5
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@lmhale99 lmhale99 released this 03 Oct 15:27
· 78 commits to master since this release
v1.4.5
2aa0ce6

  • atomman.defect.FreeSurface now has a unique_shifts() method that uses
    crystal symmetry to filter out most symmetrically equivalent termination
    planes.

  • atomman.dump.primitive_cell has been added that uses spglib to take an
    atomic system and return a new system corresponding to the identified
    primitive unit cell.

  • atomman.dump.phonopy_Atoms is updated for newer versions of phonopy.

  • strain methods have been added to atomman.defect.VolterraDislocation
    and its subclasses to provide the strain associated with the dislocation
    solutions. Stress and displacement methods in atomman.defect.Stroh have
    been adjusted to improve calculation speed.

  • atomman.defect.pn_arctan_disldensity added and
    atomman.defect.pn_arctan_disregistry updated for consistency and new
    options. These give classic Peierls-Nabarro dislocation width models.

  • load_table method has been added to atomman.cluster.BondAngleMap
    allowing for the data generated by save_table to be read back in.

Assets 2