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1 link to nomad simulations#2

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JFRudzinski wants to merge 17 commits intodevelopnomad-coe/nomad-parser-h5md:developfrom 1-link-to-nomad-simulationsnomad-coe/nomad-parser-h5md:1-link-to-nomad-simulationsCopy head branch name to clipboard

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Commits

Commits on Apr 29, 2024

• updated README for standalone, and fixed pyproject.toml to general case

  

  jrudz

  committed
  39565fc

• all old schema tests working

  

  jrudz

  committed
  d381dc3

Commits on Apr 30, 2024

• working on parse_trajectory2

  

  jrudz

  committed
  48c6f0d

• create system hierarchy success

  

  jrudz

  committed
  f79cd84

Commits on May 22, 2024

• save small changes to parse sys hier

  

  jrudz

  committed
  c850e27

Commits on May 28, 2024

• added attributes to system hierarchy and implemented system tests

  

  jrudz

  committed
  928778d

Commits on May 29, 2024

• added back custom attributes

  

  jrudz

  committed
  4931f9c

Commits on Jun 4, 2024

• added system_info2 and more concise population of archive

  

  jrudz

  committed
  9a5066d

• move parse hierarchy out of parse trajectory step

  

  jrudz

  committed
  e3445c7

• ruff

  

  jrudz

  committed
  358e5aa

Commits on Jun 12, 2024

• very basic setup of parse_outputs()

  

  jrudz

  committed
  03bb1be

Commits on Jun 17, 2024

• fixed parse_section input and added custom energy contributions

  

  jrudz

  committed
  22317d0

• done with parse_ouput draft

  

  jrudz

  committed
  30e27b8

Commits on Jun 19, 2024

• updated parse_calculation for usage of mole

  

  jrudz

  committed
  ef575b6

Commits on Jun 21, 2024

• updated energy parsing to new structure

  

  jrudz

  committed
  570eaf3

Commits on Jun 24, 2024

• added outputs test with custom forces and cleaned up

  

  jrudz

  committed
  79e97fd

• updated test file

  

  jrudz

  committed
  bf91cda