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electronic-structure / SIRIUS

Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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the API returns the band gap #952

Closed mtaillefumier closed 6 months ago

mtaillefumier commented 6 months ago

the API returns the band gap if asked for. We will need a new minor version if we want the functionality in cp2k.

toxa81 commented 6 months ago

cscs-ci run default

toxa81 commented 6 months ago

Why the heck it wanted to rebuild the base image? My next PR https://github.com/electronic-structure/SIRIUS/pull/953 is not doing it. @finkandreas we have a mystery here

simonpintarelli commented 6 months ago

Apparently it is not using baseimage.cuda.Dockerfile from current develop:

STEP 30/36: RUN spack install --only=dependencies --fail-fast   "sirius@develop %gcc build_type=RelWithDebInfo +tests +apps +cuda +scalapack +elpa ^mpich ^intel-oneapi-mkl+cluster ^elpa+cuda ^spfft+single_precision+cuda ^umpire+cuda~device_alloc"

This is the old version, where we installed specs without using anonymous environments.

simonpintarelli commented 6 months ago

branch band_gap is not attached to current develop, but to a few commits behind it

simonpintarelli commented 6 months ago

I've rebased it and force pushed, looks good now

mtaillefumier commented 6 months ago

let me sync up my brnach