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aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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q2r "output_parameters" #971

Closed hungdt closed 11 months ago

hungdt commented 12 months ago

Hello.

I am trying the q2r calculation and get the error Error: invalid value uuid: 2f4cb14b-ad18-4587-9613-7c75d1d6b4e7 (unstored) specified with label output_parameters: Error validating output 'uuid: 2f4cb14b-ad18-4587-9613-7c75d1d6b4e7 (unstored)' for port 'outputs': Unexpected ports {'output_parameters': <Dict: uuid: 2f4cb14b-ad18-4587-9613-7c75d1d6b4e7 (unstored)>}, for a non dynamic namespace I found that in Q2rParser.parse(), there is a line self.out('output_parameters', Dict(parsed_data)) but there is no definition of output_parameters in the q2r calculation.

Should the line in Q2rParser.parse() be deleted?

sphuber commented 12 months ago

Thanks for the report, the line was added in https://github.com/aiidateam/aiida-quantumespresso/commit/1c223c78f0a2eda38089a08d9f21626f49d2fd6b but indeed the Q2rCalculationdoes not declare the output_parameters output, and so the code excepts. If it makes sense to have this output, instead of removing it from the parser, we could also just add the output to the spec of the Q2rCalculation.