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nomad-coe / workflow-parsers

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LOBSTER parser fails #5

Open naik-aakash opened 1 year ago

naik-aakash commented 1 year ago

Hi @markus1978

I Tried uploading lobster calculation output files and Parser seems to fail. Any idea why it is happening? Can provide you the upload ID if needed. Thanks in advance.

I am at the moment trying to see, If I encounter similar problem locally.

naik-aakash commented 1 year ago

Hi @markus1978

I Tried uploading lobster calculation output files and Parser seems to fail. Any idea why it is happening? Can provide you the upload ID if needed. Thanks in advance.

I am at the moment trying to see, If I encounter similar problem locally.

The issue is parser does not support lobster 4.1.0 output files which have orbital resolved COHP, COOP, ICOHPLIST, ICOOPLIST etc. Will try to implement support to this version.

I hope this is okay 😄

ondracka commented 1 year ago

@naik-aakash could you please share the testcase? There are some Lobster 4.1.0 entries in NOMAD already (example: https://nomad-lab.eu/prod/v1/staging/gui/search/entries/entry/id/fK-sxuN9uKrEZNK8saEuvTw99U0E) and they seem to be parsed fine.

naik-aakash commented 1 year ago

@ondracka , Yes, I can share the test case. I just quickly checked link for entry on NOMAD you provided. I see these LOBSTER calculation files do not contain orbital resolved information and as the output format of these files are similar to LOBSTER 4.0 output, they seem to parse. Here is the link for my test upload: https://nomad-lab.eu/prod/v1/staging/api/v1/entries/MvYh4OWtlJGvHbD8GP2q1CqcZ4sA

ondracka commented 1 year ago

Is it published? I get "The entry with the given id does not exist or is not visible to you.". I'm the original author of the Lobster parser and an occasional contributor, but I'm not part of the NOMAD team, so I don't have access to unpublished stuff.

naik-aakash commented 1 year ago

Ohh okay, and yes it is not published and it is just one of the several compuations. I was thinking of uploading here if parsers worked and then publish.

I can provide you the key difference in the lobsterin file compared to example case you provided. This orbitalwise keyword alters the file format of version 4.1 and then parsers fail. Maybe you can try it out for some of your exisiting computation?

cohpGenerator from 0.1 to 6.0 orbitalwise

ondracka commented 1 year ago

OK I see the difference, if you need a quick fix I can try to disable the COHP/COOP parsing in this case for now so that it doesn't crash and at least the rest of the properties is parsed. Implementing support for the new format will take a bit...

naik-aakash commented 1 year ago

Hi, thank you for the help and offer. There is no rush in this regard. I had already started work on it a bit. It needs some more refinements, but it manages to parse COHP files and so on. Will try to raise a PR soon and then you could review it. 😄