Committee-NNP#92

Draft

singraber wants to merge 23 commits intoCompPhysVienna:masterfrom

singraber:committee-nnp

Commits on Mar 7, 2021

Commits on Mar 9, 2021

Correctly set up NNs, added example
singraber
committed

Commits on Mar 10, 2021

calculateAtomicNeuralNetwors was rewritten

Lukáš Kývala
authored and
Lukáš Kývala
committed
Added averageEnergy and calcDisagreement function in Structure. calculateEnergy is rewritten for committee.
Kyvala
committed
Force committee implemented. Not tested.
Kyvala
committed

Commits on Mar 17, 2021

CommitteeDisagreement added to energy/nnforces.out
Kyvala
committed

Commits on Mar 26, 2021

nnp-train fix for committee
Kyvala
committed

Commits on Apr 30, 2021

Commits on May 7, 2021

Folder order fix for weights
Kyvala
committed

Commits on May 11, 2021

Commits on May 20, 2021

Energy committee disagreement for LAMMPS implemented.
Kyvala
committed

Commits on Dec 6, 2021

Major update
Kyvala
committed