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Draft: Resolve "Add energy barrier NEB computation"

ssaxena requested to merge 102-add-energy-barrier-neb-computation into master

Closes #102 (closed) Inside the solver, add capabilities to do a Nudged Elastic Band (NEB) calculation for finding energy barriers of moving atoms from one set of sites to another. Steps:

  • Test a 0K NEB of moving a Cu vacancy to a nearest neighbor with Cu Mishin
  • Extend to finite temperature
  • Add a test to ensure vacancy hopping for a small Cu system is computed correctly.
Edited by ssaxena

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