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Fix `NEB` so that it works with `method != 'aseneb'` and `remove_rotation_and_translation == True`

Related to #1642

This MR solves the issue I described in #1642 (comment 2423398615).

Specifically, what happened are

  • When remove_rotation_and_translation == True, the positions of the last end point in NEB is modified.
  • This discards atoms.calc.results in the end-point configurations.
  • Particularly for SinglePointCalculator, there is no way to recalculate them.
  • This causes an issue here with `method != 'aseneb', where the end-point energies are accessed.

The present MR solves the issue above by storing the end-point energies at the initialization of NEB, before the modification of the positions due to remove_rotation_and_translation == True.

This is tested by extending test_neb_tr for the methods other than aseneb.

Checklist: x (done) or ~ (irrelevant)

Edited by Yuji Ikeda

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