Basic implementation of bands.x
#1033
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Thanks @bastonero all looks good. Just some minor requests.
As a side note, not sure if you are already aware of aiida-shell but for it makes it really easy to run these small kind of utilities without having to write dedicated plugins. You can see an example of QE the with use of bands.x in the online docs.
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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. |
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PS: any idea why the docs is always failing lately? EDIT: locally it builds w/o any warning |
Hmm, let me have a look 👀 |
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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.
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Fixed the RTD build so merging this. Thanks @bastonero |
…m#1033) 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.
An implementation that wraps the binary
bands.xwas 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.