Support `FixAtoms` constraints with the `Vibrations` class
Closes #1479 (closed).
Previously, the Vibrations
module did not respect the FixAtoms
constraint of the Atoms
underlying object, which is somewhat counterintuitive. In this MR, we adjust indices
(only if indices
is not specified by the user!) to reflect the unfixed atoms in the Atoms
object.
Checklist
-
I am familiar with ASE's contribution guidelines. -
Doc strings in code changed in this MR are up to date. -
Unit tests have been added for new or changed code. -
Issue is resolved via "closes #XXXX" if applicable.