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@utf utf released this 09 Aug 06:43
· 226 commits to master since this release
v2.0.0
51b7d36
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Learn about vigilant mode.

New features:

  • Support for CASTEP: (AJJ)

    • kgen: reciprocal-space path generation for electronic and phonon band-structures
    • bandplot: band structures (with or without spin-polarisation). Currently no
      support for element/orbital projected data (which would require a binary file parser).
    • phonon-bandplot: phonon band structures from .phonon files
    • dosplot: total-DOS plotting from eigenvalues. Again,
      projected-DOS plots are not currently available.

Bug fixes:

  • Fix an oversight in the initial CASTEP/kgen implementation when the user provides a non-primitive cell as input.
  • Python API fix for spin selection. (@kavanase)
  • Fix phonon band structure line density selection. (@utf)
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