Build fail due to probable ELPA api change

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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Build fail due to probable ELPA api change #773

Closed Tenshi65535 closed 1 year ago

Tenshi65535 commented 2 years ago

Greetings to all.

I 've tried to build SIRIUS 7.3.2 prerelease on Archlinux and got the error below:

SIRIUS-7.3.2/src/linalg/eigenproblem.hpp:744:9: error: ‘elpa_eigenvectors_all_host_arrays_dc’ was not declared in this scope; did you mean ‘elpa_eigenvectors_a_h_a_dc’?
  744 |         elpa_eigenvectors_all_host_arrays_dc(handle, A_ptr, w.get(), Z_ptr, &error);
      |         ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
      |         elpa_eigenvectors_a_h_a_dc

I've checked the ELPA documentation and the api seems change from ELPA-2021.11.002 to ELPA-2022.05.001. Here are two links for your reference: ELPA-2021.11.002 and ELPA-2022.05.001

toxa81 commented 2 years ago

again!?!? I will have a look. In spack ELPA-2021.11.001 is still the latest one, that's why we didn't capture it before.

Tenshi65535 commented 2 years ago

I've checked the commits of elpa git repo, and it seems only the procedure names changed in elpa_api.F90. I guess a simple patch with versions specified would work? Here is the link to the commit: Commit 095a65ea.

toxa81 commented 2 years ago

This will fix the problem https://github.com/electronic-structure/SIRIUS/pull/775 Todo:

[ ] @Eddie123e If I tag pre-release of sirius/7.3.3 from this branch, would that help?
[x] Add ELPA-2022.05.001 to spack repo
[x] Rebuild base CI/CD container with latest ELPA.

toxa81 commented 2 years ago

Waiting for https://github.com/spack/spack/pull/33439 to be merged.

toxa81 commented 1 year ago

shoule be resolved by now