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| author | AMD Toolchain Support <73240730+amd-toolchain-support@users.noreply.github.com> | 2021-12-17 22:41:59 +0530 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2021-12-17 18:11:59 +0100 |
| commit | 2597fff76bc8af3d045c5d508d16a957ddf273b5 (patch) | |
| tree | 1998df65eb8dde8fcf7b57e8c2bb6289c0f54892 | |
| parent | 225595235c07450bee298551a77909eda3e180ca (diff) | |
| download | spack-2597fff76bc8af3d045c5d508d16a957ddf273b5.tar.gz spack-2597fff76bc8af3d045c5d508d16a957ddf273b5.tar.bz2 spack-2597fff76bc8af3d045c5d508d16a957ddf273b5.tar.xz spack-2597fff76bc8af3d045c5d508d16a957ddf273b5.zip | |
FFTW3 library inclusion (#27936)
Co-authored-by: mohan babu <mohbabul@amd.com>
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 18 |
1 files changed, 17 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 1ce1846834..02a18c4270 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -24,10 +24,14 @@ class Nwchem(Package): version('6.8.1', sha256='fd20f9ca1b410270a815e77e052ec23552f828526cd252709f798f589b2a6431', url='https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-6.8.1-release.revision-v6.8-133-ge032219-srconly.2018-06-14.tar.bz2') + variant('openmp', default=False, description='Enables OpenMP support') + variant('mpipr', default=False, description='Enables ARMCI with progress rank') + depends_on('blas') depends_on('lapack') depends_on('mpi') depends_on('scalapack') + depends_on('fftw-api') depends_on('python@3:', when='@7:', type=('build', 'link', 'run')) depends_on('python@2.7:2.8', when='@:6', type=('build', 'link', 'run')) conflicts('%gcc@10:', when='@:6', msg='NWChem versions prior to 7.0.0 do not build with GCC 10') @@ -36,6 +40,7 @@ class Nwchem(Package): scalapack = spec['scalapack'].libs lapack = spec['lapack'].libs blas = spec['blas'].libs + fftw = spec['fftw-api'].libs # see https://nwchemgit.github.io/Compiling-NWChem.html args = [] args.extend([ @@ -45,14 +50,19 @@ class Nwchem(Package): 'CC=%s' % os.path.basename(spack_cc), 'FC=%s' % os.path.basename(spack_fc), 'USE_MPI=y', + 'USE_BLAS=y', + 'USE_FFTW3=y', 'PYTHONVERSION=%s' % spec['python'].version.up_to(2), 'BLASOPT=%s' % ((lapack + blas).ld_flags), 'BLAS_LIB=%s' % blas.ld_flags, 'LAPACK_LIB=%s' % lapack.ld_flags, 'SCALAPACK_LIB=%s' % scalapack.ld_flags, + 'FFTW3_LIB=%s' % fftw.ld_flags, + 'FFTW3_INCLUDE={0}'.format(spec['fftw-api'].prefix.include), 'NWCHEM_MODULES=all python', 'NWCHEM_LONG_PATHS=Y', # by default NWCHEM_TOP is 64 char max - 'USE_NOIO=Y' # skip I/O algorithms + 'USE_NOIO=Y', # skip I/O algorithms + 'USE_NOFSCHECK=TRUE' # FSCHECK, caused problems like code crashes ]) if spec.version < Version('7.0.0'): args.extend([ @@ -90,6 +100,12 @@ class Nwchem(Package): args.extend(['NWCHEM_TARGET=%s' % target]) + if '+openmp' in spec: + args.extend(['USE_OPENMP=y']) + + if '+mpipr' in spec: + args.extend(['ARMCI_NETWORK=MPI-PR']) + with working_dir('src'): make('nwchem_config', *args) if use_32_bit_lin_alg: |