make Amber easyblock aware of FlexiBLAS #2720
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| # note: for Amber 20, a patch is required to fix the CMake scripts so they're aware of FlexiBLAS: | ||
| # - cmake/patched-cmake-modules/FindBLASFixed.cmake | ||
| # - cmake/patched-cmake-modules/FindLAPACKFixed.cmake |
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Since this code is traversed for Amber 19 too, don't we need a version check here?
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It should be harmless as is: if you're using a toolchain that includes FlexiBLAS, you'll use -DBLA_VENDOR=FlexiBLAS, which will cause a clear configuration error if the patches are not included (they most likely also work with Amber 19, I didn't check).
The patch is available in fwautele/easybuild-easyconfigs#1, so it should become part of easybuilders/easybuild-easyconfigs#14386 soon (the patch for Amber 20 is exactly the same as for AmberTools 21).
If you're using a toolchain that doesn't include FlexiBLAS but does include OpenBLAS, you'll use -DBLA_VENDOR=OpenBLAS, which is what the CMake script does automatically already (we're just making that explicit now and taking control).
For other toolchains, we don't specify -DBLA_VENDOR and we leave it up to the CMake scripts to figure out which BLAS/LAPACK to use, which is also what happens without these changes.
Long story short: none of the existing easyconfigs should be "hurt" by the changes being made here...
easybuild/easyblocks/a/amber.py
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| if mklroot: | ||
| env.setvar('MKL_HOME', os.getenv('MKLROOT')) | ||
| elif openblasroot: | ||
| elif flexiblas_root or openblas_root: | ||
| lapack = os.getenv('LIBLAPACK') | ||
| if lapack is None: | ||
| raise EasyBuildError("LIBLAPACK (from OpenBLAS) not found in environment.") |
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Should we change this error to mention the correct BLAS? i.e. FlexiBLAS or OpenBLAS?
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@akesandgren fixed in effecb7
… not defined when using OpenBLAS or FlexiBLAS
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Going in, thanks @boegel! |
(created using
eb --new-pr)