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make Amber easyblock aware of FlexiBLAS #2720

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merged 2 commits into from
Aug 25, 2022
Merged

make Amber easyblock aware of FlexiBLAS #2720

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dbe8967
make Amber easyblock aware of FlexiBLAS
boegel May 5, 2022
effecb7
fix remark w.r.t. error message in Amber easyblock when $LIBLAPACK is…
boegel Aug 25, 2022
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18 changes: 15 additions & 3 deletions easybuild/easyblocks/a/amber.py
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Original file line number Diff line number Diff line change
Expand Up @@ -141,6 +141,17 @@ def configure_step(self):
if self.toolchain.options.get('openmp', None):
self.cfg.update('configopts', '-DOPENMP=TRUE')

# 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
Comment on lines +144 to +146
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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...

flexiblas_root = get_software_root('FlexiBLAS')
if flexiblas_root:
self.cfg.update('configopts', '-DBLA_VENDOR=FlexiBLAS')
else:
openblas_root = get_software_root('OpenBLAS')
if openblas_root:
self.cfg.update('configopts', '-DBLA_VENDOR=OpenBLAS')

cudaroot = get_software_root('CUDA')
if cudaroot:
self.with_cuda = True
Expand Down Expand Up @@ -213,13 +224,14 @@ def configuremake_install_step(self):

# define environment variables for MPI, BLAS/LAPACK & dependencies
mklroot = get_software_root('imkl')
openblasroot = get_software_root('OpenBLAS')
flexiblas_root = get_software_root('FlexiBLAS')
openblas_root = get_software_root('OpenBLAS')
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.")
raise EasyBuildError("$LIBLAPACK for OpenBLAS or FlexiBLAS not defined in build environment!")
else:
env.setvar('GOTO', lapack)

Expand Down