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Committee-NNP#92

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singraber wants to merge 23 commits intoCompPhysVienna:masterCompPhysVienna/n2p2:masterfrom singraber:committee-nnpsingraber/n2p2:committee-nnpCopy head branch name to clipboard

+71,951-3,081

Commits

Commits on Mar 7, 2021

• Added committee keywords and NN initialization

  Show description for a0bbeba
  singraber

  committed
  a0bbeba

• Fixed some bugs

  singraber

  committed
  010c65e

Commits on Mar 9, 2021

• Correctly set up NNs, added example

  singraber

  committed
  dfad319

Commits on Mar 10, 2021

• calculateAtomicNeuralNetwors was rewritten

  

  Lukáš Kývala

  authored and

  Lukáš Kývala

  committed
  48ceda7

• Added averageEnergy and calcDisagreement function in Structure. calculateEnergy is rewritten for committee.

  Kyvala

  committed
  9733e80

• Force committee implemented. Not tested.

  Kyvala

  committed
  f887786

Commits on Mar 11, 2021

• Bug fixes for committeeMode::Disabled

  Kyvala

  committed
  15a7548

• Added energy conversion. Energy tested.

  Kyvala

  committed
  a4173d0

• Added force conversions. Forces tested.

  Kyvala

  committed
  ad0778d

• Added force conversions. Forces tested.

  Kyvala

  committed
  b6d5460

• Print committee values

  Kyvala

  committed
  6a5ac45

• Committee file is created

  Kyvala

  committed
  ed7f4ae

• Formatting

  Kyvala

  committed
  2bf862c

• energyOffsed modified for committee

  Kyvala

  committed
  88b54c0

Commits on Mar 17, 2021

• CommitteeDisagreement added to energy/nnforces.out

  Kyvala

  committed
  dda1ec5

Commits on Mar 26, 2021

• nnp-train fix for committee

  Kyvala

  committed
  5be30f7

Commits on Apr 30, 2021

• Mostly cosmetic changes, two fixes

  Show description for c1a1ed7
  singraber

  committed
  c1a1ed7

• Merge branch 'master' of github.com:CompPhysVienna/n2p2 into committee-nnp

  singraber

  committed
  21cde70

Commits on May 7, 2021

• Folder order fix for weights

  Kyvala

  committed
  46323ae

Commits on May 11, 2021

• LAMMPS force implementation. Tested.

  Kyvala

  committed
  0ebd71f

• Lammps examples updated

  Kyvala

  committed
  b5ba2fb

Commits on May 20, 2021

• Energy committee disagreement for LAMMPS implemented.

  Kyvala

  committed
  eac8b43

Commits on Dec 6, 2021

• Major update

  Kyvala

  committed
  c28d29d