AiiDA-QE: XML File Has Unsupported Format

[Peter Gillespie]

Dear AiiDA Community,

I am running various QE workchains using the PwBaseWorkChain, and I find that the PwCalculations finish fine with no issues, but report error 322 (XML file has an unsupported format).

The documentation for the AiiDA-QE plugin tells me (unless I read it wrong) that XML files from QE v6.4 and later should be of a supported format (in this instance I'm using QE v6.8). Does this indicate a problem with my local QE installation, or is it that QE v6.8 uses a different XML format which the QE plugin does not support?

All the best

Dr Peter Gillespie

CNR Nano S3 Centre, Modena, IT

[Sebastiaan Huber]

Dear Peter,

QE v6.8 indeed introduced a new XML schema which is why `aiida-quantumespresso` cannot parse it yet.
However, we have recently added support for it in this commit: https://github.com/aiidateam/aiida-quantumespresso/commit/f59c95d6b6611f54b601df60a703aaef76a68ac3
If you checkout the develop branch of the repository and install from there, you should be able to use QE v6.8 without issues.
Make sure to restart the daemon as usual after having reinstalled the plugin.

Regards,

Sebastiaan

--
AiiDA is supported by the NCCR MARVEL (http://nccr-marvel.ch/), funded by the Swiss National Science Foundation, and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/).
 
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[Peter Gillespie]

Dear Sebastiaan,

Many thanks for clearing that up and pointing me to the solution.

All the best

-Peter