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ENH: VASP Frequency Results Handling

Patrick Melix requested to merge patrickmelix/ase:vasp-freq into master

Wanted to get the results of an IBRION=5 calculation, i.e. a phonon/frequency run. I propose two new functions for the VASP calculator:

  • read_vib_modes to return tuples of eigenvalues and eigenvectors (can also be complex eigenvalues)
  • get_vibrations to get a representation of the vibrations by displacing coordinates along the normal modes.

While writing the test I stumbled upon a remaining open file (the sorting file), so I changed that. Don't see why this should remain open.

This collides with !1274, so if depending on what is merged first a bit of work is needed. Happy to do that though. If helpful, I can also try to incorporate the changes of !1274 and write some tests.

Happy to get feedback on this.

Edited by Patrick Melix

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