bands: tested with cp2k 7.1 and 8.2, fixed possible issue with 8.1 #147
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yakutovicha
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Sep 21, 2021
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@dev-zero, sorry for the long wait. For an unknown reason, the cp2k fails in the docker container to compute the bands. I will address that in a separate PR.
Just rename example_bands back to fixme_bands and I will approve/merge.
CP2K ~8.1 does not print weights for each KP, hence the selection of values could be wrong, make it more robust. Fixes aiidateam#65
when calculating bands the old version coming with Ubuntu terminates with a floating point exception, use the static binary from CP2K upstream instead
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found the issue, fixed it, see comments |
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TL;DR the version provided with Ubuntu terminates with a Floating Point Exception, not much to be done about it. |
Yeah, that is why I proposed earlier to not worry about it. I think we can solve the issue by installing cp2k from conda-forge. I can do it in the next PR. |
yakutovicha
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Sep 22, 2021
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CP2K ~8.1 does not print weights for each KP, hence the selection of values could be wrong, make it more robust. Fixes #65