search

nomad-coe / nomad

NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.
https://nomad-lab.eu
Apache License 2.0
64 stars 14 forks source link

Quantum Espresso phonon parser show some problems at NOMAD staging server. #38

Closed ondracka closed 1 year ago

ondracka commented 1 year ago

This is a follow up from https://matsci.org/t/more-parsers-for-quantum-espresso-based-packages/42687/20 the matching problems are resolved when using the NOMAD staging server, however there are still major issues with the parsed results itself.

When file like this example ph.zip (however it looks like all Quantum Espresso Phonon output files I tried have the same issue) is uploaded nothing is parsed and strangely the program is shown as "Quantum Espresso EPW". However it looks like a correct parser was invoked parsers/quantumespressophonon, so I have no clue where the "Quantum Espresso EPW" string could come from... Also no properties are parsed. See this (unpublished) entry https://nomad-lab.eu/prod/v1/staging/gui/user/uploads/upload/id/Nb8MzkFZS3ukypH8SVaVcg/entry/id/F_0vjbaNxRrPn1IhdWg8lI9JJjgR as an example or just try to upload the ph.out testcase to staging server to reproduce.

I'm opening an issue here instead of against https://github.com/nomad-coe/workflow-parsers/ because the parser itself seems to get it right. When I parse it locally using the latest develop branch with nomad parse ph.out all looks fine, including the program name, system and the phonon properties, so it looks like this problem happens at some higher level.

CC @ladinesa

ladinesa commented 1 year ago

I made a mistake in the parser metadata. A fix has already been made.