Adding mixed mode NCFlex on top of 3D NCFlex

libAtoms / matscipy

Materials science with Python at the atomic-scale

http://libatoms.github.io/matscipy/

GNU Lesser General Public License v2.1

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Adding mixed mode NCFlex on top of 3D NCFlex #195

Closed Fraser-Birks closed 1 year ago

Fraser-Birks commented 1 year ago

First pull request to reconcile all of the NCFlex changes made on different branches together, with a view to make a pull request between the ParallelNCFlex branch and master.