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Adding a GNEB implementation in the SPIN package #1421
This pull request adds an implementation of the Geodesic Nudged Elastic Band (GNEB) methodology into LAMMPS.
Improvement of the SPIN package.
Julien Tranchida, Sandia Nat. Labs, email@example.com
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
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athomps left a comment
This is a nice addition and changes are restricted to src/SPIN plus docs and examples. I think the interpolate directory is not an actual LAMMPS example and so does not belong here. Maybe it does not belong here. Maybe it should go in a new directory called tools/spin?
Thanks a lot for the revisions.
Thanks a lot for the revisions Axel.