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add support for building NWChem on top of external GlobalArrays + also define $LAPACK_LIB (required for NWChem 7.x)#2043

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boegel merged 4 commits intoeasybuilders:developfrom
Micket:nwchem_7
Apr 26, 2020
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add support for building NWChem on top of external GlobalArrays + also define $LAPACK_LIB (required for NWChem 7.x)#2043
boegel merged 4 commits intoeasybuilders:developfrom
Micket:nwchem_7

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@Micket Micket commented Apr 24, 2020

WIP

It is now required to set LAPACK_LIB as well. Shouldn't hurt to set it for older NWchem either, so I skipped the messy if-version stuff.

External GlobalArrays is a big benefit, so that it doesn't download and builds it's own (sometimes buggy) version.
I'm not sure what to do with

            elif mpi_family in [toolchain.INTELMPI]:
                if self.cfg['armci_network'] in ["MPI-MT"]:
                    libmpi = "-lmpigf -lmpigi -lmpi_ilp64 -lmpi_mt"
                else:
                    libmpi = "-lmpigf -lmpigi -lmpi_ilp64 -lmpi"

@Micket Micket added the update label Apr 24, 2020
@Micket Micket mentioned this pull request Apr 24, 2020
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@easybuilders easybuilders deleted a comment from boegelbot Apr 26, 2020
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boegel requested changes Apr 26, 2020
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Comment thread easybuild/easyblocks/n/nwchem.py Outdated
# BLAS and ScaLAPACK
self.setvar_env_makeopt('BLASOPT', '%s -L%s %s %s' % (os.getenv('LDFLAGS'), os.getenv('MPI_LIB_DIR'),
os.getenv('LIBSCALAPACK_MT'), libmpi))
MPI_LIB_DIRS = ' '.join('-L' + d for d in os.getenv('MPI_LIB_DIR').split())
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@Micket Style-wise, this should be lower case since it's not a constant, but a variable.

mpi_lib_dirs = ' '.join('-L' + d for d in os.getenv('MPI_LIB_DIR').split())

@boegel boegel changed the title Adjust nwchem block for 7 release. Add support for external GA add support for building NWChem on top of external GlobalArrays + also define $LAPACK_LIB (required for NWChem 7.x) Apr 26, 2020
@boegel boegel added this to the 4.x milestone Apr 26, 2020
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boegel approved these changes Apr 26, 2020
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lgtm, tested with existing NWChem easyconfigs + easybuilders/easybuild-easyconfigs#10479

@boegel boegel modified the milestones: 4.x, next release (4.2.1?) Apr 26, 2020
@boegel boegel merged commit 4d3ea06 into easybuilders:develop Apr 26, 2020
@Micket Micket deleted the nwchem_7 branch April 3, 2024 10:44
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