aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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Basic implementation of `bands.x` #1033

Closed bastonero closed 2 months ago

bastonero commented 3 months ago

An implementation that wraps the binary bands.x was missing. This program is used to find the symmetries of wavefunctions, to re-order the bands, and to perform basic post-processings, such as the calculation of the momentum operator.

The current parser only performs basic parsing, with no specialized outputs for k-point wavefunction symmetries, nor momentum operator, nor bands. This can be, for instance, implemented over time depending on user request.

bastonero commented 3 months ago

Thanks a lot @sphuber for the review.

I was aware of the plugin, but thanks for the reminder, I wasn't aware of the very nice docs. Here I was interested to use the CalcJob/WorkChain for future composite WorkChains. But good to keep in mind about aiida-shell.

bastonero commented 3 months ago

PS: any idea why the docs is always failing lately?

EDIT: locally it builds w/o any warning

mbercx commented 3 months ago

PS: any idea why the docs is always failing lately?

Hmm, let me have a look 👀

sphuber commented 2 months ago

Fixed the RTD build so merging this. Thanks @bastonero