feat(neb): IDPP and SIDPP #284
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similar to what happens in ASE, i.e. the NEB on an IDPP potential
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Needs unit tests, but so do most of these. Could also use a refactor, too much going on in the NEB file at the moment. |
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What it says on the tin. Technically this involves three new settings, based on the initial IDPP paper, the collective NEB on IDPP surface thing in ASE/ORCA, and the sequential IDPP (using the collective variant).