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aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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PW Parser does not create an output_structure node after 'vc-relax' with pw 6.1 #3

Closed fernandogargiulo1986 closed 7 years ago

fernandogargiulo1986 commented 7 years ago

I submit a vc-relax calculation, it runs correctly, but among the output dict I cannot not find a StructureData connected to the calculation via an output_structure link. Ex, in verdi shell:

In [8]: calc = load_node(5103)

In [9]: calc.inp.parameters.get_dict()['CONTROL']['calculation'] Out[9]: u'vc-relax'

In [10]: calc.get_outputs_dict() Out[10]: {u'output_parameters': <ParameterData: uuid: 3f57d847-1920-4699-9f02-9518764cfcbb (pk: 5171)>, u'output_parameters_5171': <ParameterData: uuid: 3f57d847-1920-4699-9f02-9518764cfcbb (pk: 5171)>, u'output_trajectory': <TrajectoryData: uuid: c5b7c67c-f753-4a6e-b29b-188deeb9098c (pk: 5172)>, u'output_trajectory_5172': <TrajectoryData: uuid: c5b7c67c-f753-4a6e-b29b-188deeb9098c (pk: 5172)>, u'remote_folder': <RemoteData: uuid: 78c90632-7421-4058-ab81-f744d87ab641 (pk: 5148)>, u'remote_folder_5148': <RemoteData: uuid: 78c90632-7421-4058-ab81-f744d87ab641 (pk: 5148)>, u'retrieved': <FolderData: uuid: a796779b-36f2-4fef-bac9-73c9d42a1867 (pk: 5170)>, u'retrieved_5170': <FolderData: uuid: a796779b-36f2-4fef-bac9-73c9d42a1867 (pk: 5170)>}

System Configuration:

fernandogargiulo1986 commented 7 years ago

See comment in issue #4 about branch vs. tags in quantum espresso GitHub mirror. I checked that with pw.x compiled using tag v6.1 this issue does not show up. I close the issue and perhaps suggest to add in the documentation of the plugin to be careful to compile pw.x using the official tarball or the specific version tag, thus avoiding branch master. I am checking if this fixes the issue for BandsData as well