Closed bastonero closed 4 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.
PS: any idea why the docs is always failing lately?
EDIT: locally it builds w/o any warning
PS: any idea why the docs is always failing lately?
Hmm, let me have a look 👀
Fixed the RTD build so merging this. Thanks @bastonero
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.