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fangohr / octopus-in-spack

Develop Octopus in spack (software packaging)
BSD 3-Clause "New" or "Revised" License
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Add DFTB+ as variant #99

Open fangohr opened 10 months ago

fangohr commented 10 months ago

Addresses: https://github.com/fangohr/octopus-in-spack/issues/98

without MPI (input from Franco)

iamashwin99 commented 10 months ago

the upstream dftb+ doesnt compile, should we not wait for that to be fixed before setting it here?

fangohr commented 10 months ago

Thanks, Ashwin. Why do we choose ~openmp?

fangohr commented 10 months ago

the upstream dftb+ doesnt compile, should we not wait for that to be fixed before setting it here?

Ah - I wasn't aware of that. Is there a MR (upstream in spack) to fix dftb+? (With my latest commit we should see the build failing: that would be my other question: what is the problem with dftb+ building in spack.)

iamashwin99 commented 10 months ago

the upstream dftb+ doesnt compile, should we not wait for that to be fixed before setting it here?

Ah - I wasn't aware of that. Is there a MR (upstream in spack) to fix dftb+? (With my latest commit we should see the build failing: that would be my other question: what is the problem with dftb+ building in spack.)

https://github.com/spack/spack/issues/23086 https://github.com/spack/spack/pull/39608

fangohr commented 10 months ago

Okay, let's put this on hold until the DFTB+ changes are merged upstream (either https://github.com/spack/spack/issues/23086 would be good https://github.com/spack/spack/pull/39608). The one from Ashwin would probably be 'better' for us as these changes are already in our local MPSD-spack fork, and the buildbot uses them.