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 inNEBis modified. - This discards
atoms.calc.resultsin 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