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nomad-coe / workflow-parsers

Apache License 2.0
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Fix parsing for LOBSTER runs on top of Quantum Espresso #11

Closed ondracka closed 1 year ago

ondracka commented 1 year ago

BTW This doesn't link in any way to the underlying QE DFT calculations the LOBSTER run is based on (if I understand this correctly the metainfo should be now able to handle this, but I could not figure it out), it just reads from the QE input file (it is guaranteed to have a specific suffix otherwise lobster is unhappy) the structure.

ondracka commented 1 year ago

The test fails now because it needs https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/merge_requests/1128, but it passes properly here locally.

ondracka commented 1 year ago

@ladinesa Any chance for a review? :wink:

ladinesa commented 1 year ago

just minor styling then you can merge. not sure if you requested review a long time ago but I just received notification now. sorry

ondracka commented 1 year ago

I don't think I have the rights to merge...

ondracka commented 1 year ago

Thanks.