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Issue created by Markus Scheidgen@mscheidgOwner13 of 15 checklist items completed13/15 checklist items

More parsers

There are a lot of additional parsers that we have not considered yet. They all come with their own test files. I managed to add the parsers (submodule, setup.py, matching) already, but most of them are not running yet.

more DFT (and MD) parsers

  • LammpsParser: added, runs in principle
  • AmberParser: added, tries to use the old metainfo, the relavant parts have to use the loaded legacy metainfo env from the superBackend, smartparser
  • GromacsParser: added, MD, smartparser, throws exception
  • GromosParser: added, MD, smartparser, throws exception (missing metadata)
  • NamdParser: added, MD, smartparser
  • CharmmParser: added, MD, smartparser
  • TinkerParser: added, MD, smartparser, throws exception (missing metadata)
  • DftbPlusParser: added, conflicts with redefined metainfo definitions
  • AsapParser: added, seems to work fine
  • FploParser: added, throws exception
  • OpenKIM: added but most metainfo are missing
  • empo: project is empty
  • mopac: added, seems to work fine

other parsers

  • AtomicDataParser (parser-atomic-data): This one is for a different domain and should be handled seperatly.
  • QhpParser (parser-quasi-harmonic-properties): not added, is not a code parser. ditto.

The parsers are added to branch dev-more-parsers in this project. The actual parsers use the branch nomad-fair-metainfo. All development should happen on those branches, before we add them to the actual NOMAD.

Edited by Markus Scheidgen