Failing tests

[jryates]

The new CI tests with Intel's compiler fail. I suspect this is not an issue with the code, rather due to a problem with the maths libraries.

For the moment, the branch protection is turned off for these two tests - so we can (and should) merge PRs if the remaining tests pass.

[LecrisUT]

Btw, if anyone wants to work on those, here is a simple dockerfile you can build to get started (it mirrors the CI)

FROM ghcr.io/lecrisut/dev-env:latest-intel

RUN git clone https://github.com/wannier-developers/wannier90

WORKDIR wannier90

RUN <<EOR
source /opt/intel/oneapi/setvars.sh
cmake -B build -DWANNIER90_TEST=ON -DCMAKE_Fortran_COMPILER=ifx
cmake --build build
EOR 

You can build it once and then enter the container and start experimenting in it

$ podman build -f Dockerfile -t wannier90:debug-intel
$ podman run -ti wannier90:debug-intel

[LecrisUT]

Also the reported failures are truely problematic

  omegaOD
      ERROR: absolute error 5.32e-01 greater than 1.00e-06. (Test: 0.825170541.  Benchmark: 0.293006385.)
      ERROR: relative error 1.82e+00 greater than 1.00e-06. (Test: 0.825170541.  Benchmark: 0.293006385.)
  omegaD
      ERROR: absolute error 1.76e-02 greater than 1.00e-06. (Test: 0.018988106.  Benchmark: 0.001407796.)
      ERROR: relative error 1.25e+01 greater than 5.00e-06. (Test: 0.018988106.  Benchmark: 0.001407796.)

[JeromeCCP9]

Thank you @LecrisUT ! Yes, I will resolve it. J.

[JeromeCCP9]

fixed in d42c788