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FFTW3 library inclusion (#27936)

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Co-authored-by: mohan babu <mohbabul@amd.com>
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AMD Toolchain Support 2021-12-17 22:41:59 +05:30 committed by GitHub
parent 225595235c
commit 2597fff76b
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1 changed files with 17 additions and 1 deletions
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18
var/spack/repos/builtin/packages/nwchem/package.py
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@ -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 @@ def install(self, spec, prefix):
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 @@ def install(self, spec, prefix):
'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 @@ def install(self, spec, prefix):
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: