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28 add md relevant outputs#30

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JFRudzinski wants to merge 29 commits intodevelopnomad-coe/nomad-simulations:developfrom 28-add-md-relevant-outputsnomad-coe/nomad-simulations:28-add-md-relevant-outputsCopy head branch name to clipboard

+4,069-4

Commits

Commits on Jun 12, 2024

• added physicalproperty

  

  jrudz

  committed
  0f3303b

• Initial try defining Variables and PhysicalProperty

  Show description for f1f3786
  

  JosePizarro3

  authored and

  jrudz

  committed
  f1f3786

• init

  

  jrudz

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  596a912

• added BaseProperty class

  

  jrudz

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  3b6741d

• created AtomicProperty

  

  jrudz

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  ff3d810

• initial thoughts

  

  jrudz

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  518907c

• added MDOutputs

  

  jrudz

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  9a9b781

• Outputs inherits PhysicalProperty

  

  jrudz

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  5fdfd94

• starting examples

  

  jrudz

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  e32acaa

• a couple missed items from rebase

  

  jrudz

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  b693387

• basic structure for energies

  

  jrudz

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  6fa4a21

• start thermodynamic properties

  

  jrudz

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  0968ee3

• added thermodynamics

  

  jrudz

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  e58d5d4

• added mechanics and molecular

  

  jrudz

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  66e1fd9

• fixed rebase mistakes in output.py

  

  jrudz

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  b552faf

• removed property.py

  

  jrudz

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  4ce7cdf

Commits on Jun 13, 2024

• added model_method_ref to outputs

  

  jrudz

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  1821991

• added energies draft from #45

  

  jrudz

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  6769641

• added thermodynamics draft from #47

  

  jrudz

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  124e1fc

• added forces.py

  

  jrudz

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  f61bec1

• renaming

  

  jrudz

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  06c8630

• reorg

  

  jrudz

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  219be1e

• added missing property files by hand

  

  jrudz

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  77cfeec

• added TotalEnergy

  

  jrudz

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  9bdc61b

• fixed energies

  

  jrudz

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  244c562

• moved forces

  

  jrudz

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  8b4a9eb

• moved thermodynamics

  

  jrudz

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  213d6a0

• moved mechanics

  

  jrudz

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  4a5bee7

• moved molecular

  

  jrudz

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  fdfba61