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NEB and improved group iterator

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@bernstei bernstei released this 06 Mar 20:48
· 207 commits to main since this release
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Add autoaparallelized NEB (i.e. autoparallelize multiple NEBs, not calculation of multiple images in a single NEB), together with improved ConfigSet.groups() iterator and passing it as the input iterable.

Misc other fixes (see README.md changelog and git history)