Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

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

Merged
merged 4 commits into from
Apr 26, 2020
Merged

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

merged 4 commits into from
Apr 26, 2020

Conversation

Micket
Copy link
Contributor

@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
Merged
@easybuilders easybuilders deleted a comment from boegelbot Apr 26, 2020
boegel
boegel requested changes Apr 26, 2020
View reviewed changes
easybuild/easyblocks/n/nwchem.py Outdated

# compiler optimization flags: set environment variables _and_ add them to list of make options
self.setvar_env_makeopt('COPTIMIZE', os.getenv('CFLAGS'))
self.setvar_env_makeopt('FOPTIMIZE', os.getenv('FFLAGS'))

# 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())
Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

@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
boegel
boegel approved these changes Apr 26, 2020
View reviewed changes
Copy link
Member

@boegel boegel left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

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
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@boegel boegel boegel approved these changes

Assignees
No one assigned
Labels
enhancement update
Projects
None yet
Milestone
4.2.1
Development

Successfully merging this pull request may close these issues.
2 participants
@Micket @boegel