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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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fix +intel-oneapi-mkl +sclapack #989

Closed simonpintarelli closed 2 months ago

simonpintarelli commented 2 months ago

It seems MKLConfig.cmake requires to set the options for scalapack and blacs if we build with +scalapack:

# Special options (OFF by default)
#-----------------------------------
# ENABLE_BLAS95:      Enables BLAS Fortran95 API
# ENABLE_LAPACK95:    Enables LAPACK Fortran95 API
# ENABLE_BLACS:       Enables cluster BLAS library
# ENABLE_CDFT:        Enables cluster DFT library
# ENABLE_CPARDISO:    Enables cluster PARDISO functionality
# ENABLE_SCALAPACK:   Enables cluster LAPACK library
# ENABLE_OMP_OFFLOAD: Enables OpenMP Offload functionality

I've added ENABLE_SCALAPACK and ENABLE_BLACS accordingly.

simonpintarelli commented 2 months ago

Python CI failure was not related. I've added these checks recently, they may be a bit flaky, as it does an incomplete SCF and then checks gradients. I have another python PR open, I'll double check it there if it needs improvement.