aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
Other
55 stars 82 forks source link

`Q2rCalculation`: Add the `output_parameters` output to the spec #974

Closed sphuber closed 1 year ago

sphuber commented 1 year ago

Fixes #971

The Q2rCalculation did not declare the output_parameters output even though the Q2rParser attaches it always. This would lead to the calculation excepting because an unknown output would be attached. This was uncaught by the test because the Parser.parse_from_node method does not automatically validate the outputs. This is because the output spec that is checked is that of the calcfunction (which accepts anything) and not that of the Q2rCalculation.