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Predict stress

Sami Kaappa requested to merge predict-stress-with-fingerprint into master

Allow unit cell optimization with BEACON. There a some amount of required changes:

  • Calculate strains for fingerprints
  • Calculate strains only when stresses are to be evaluated
  • Predict stress with a Gaussian process
  • Use ase.constraints.UnitCellFilter in BEACON to optimize the coordinates and the cell at the same time
Edited by Sami Kaappa

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