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Add energy contributions#36

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hdsassnick wants to merge 8 commits intocp2k:developcp2k/cp2k-output-tools:developfrom hdsassnick:add_energy_contributionshdsassnick/cp2k-output-tools:add_energy_contributionsCopy head branch name to clipboard

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Commits

Commits on Dec 9, 2023

• Add different energies to energies and inner-scf blocks.

  

  hdsassnick

  committed
  13d82b4

• Adjust tests and change output format for levelparser.

  

  hdsassnick

  committed
  60efdb4

Commits on Dec 11, 2023

• Update cp2k_output_tools/blocks/energies.py

  Show description for 49b9657
  

  hdsassnick

  and

  dev-zero

  authored
  49b9657

• Update cp2k_output_tools/blocks/energies.py

  Show description for ede7500
  

  hdsassnick

  and

  dev-zero

  authored
  ede7500

• Update cp2k_output_tools/blocks/energies.py

  Show description for a055b49
  

  hdsassnick

  and

  dev-zero

  authored
  a055b49

• Update cp2k_output_tools/blocks/energies.py

  Show description for e74b640
  

  hdsassnick

  and

  dev-zero

  authored
  e74b640

• Name INNER_SCF_CONV_RE pattern back to INNER_SCF_END_RE to avoid backwards incompatibility.

  

  hdsassnick

  committed
  48e3554

• Reverse nested list for spans.

  

  hdsassnick

  committed
  3591c12