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  • !1038

Add solid_dmft parser

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Merged Jose Pizarro requested to merge 1264-add-solid_dmft-parser into develop Jan 16, 2023
  • Overview 21
  • Commits 31
  • Pipelines 16
  • Changes 12

I summarize the changes as follows:

  • Some Greens Functions quantities now have an extra dimension for multi-site calculations.
  • I added the Quasiparticle Weights quantity (important to know how correlated a material is).
  • I added a projection_matrix quantity, in case the hopping_matrix is not output by the code.

@ladinesa can you check whether the change in nomad/parsing/parser.py makes any sense? I was having troubles defining two possible options for the dictionary. In here, I defined __has_all_keys and an extra possible key for the program name. One of them hence being true is enough to asign the parser to the corresponding code (this is to still maintain old calculations that do not have 'program_name' on them).

Closes #1264 (closed)

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Source branch: 1264-add-solid_dmft-parser