cp2k: added support for AMD toolchain (#21371)
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AMD Toolchain Support
GitHub
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83f7541420
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9eb5c8f843
@ -158,6 +158,7 @@ class Cp2k(MakefilePackage, CudaPackage):
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conflicts('smm=libxsmm', when='target=aarch64:', msg='libxsmm is not available on arm')
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conflicts('^fftw~openmp', when='+openmp')
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conflicts('^amdfftw~openmp', when='+openmp')
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conflicts('^openblas threads=none', when='+openmp')
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conflicts('^openblas threads=pthreads', when='+openmp')
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@ -192,11 +193,11 @@ def makefile(self):
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makefile_basename = '.'.join([
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self.makefile_architecture, self.makefile_version
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])
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return os.path.join('arch', makefile_basename)
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return join_path('arch', makefile_basename)
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@property
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def archive_files(self):
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return [os.path.join(self.stage.source_path, self.makefile)]
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return [join_path(self.stage.source_path, self.makefile)]
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def edit(self, spec, prefix):
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pkgconf = which('pkg-config')
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@ -204,6 +205,9 @@ def edit(self, spec, prefix):
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if '^fftw' in spec:
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fftw = spec['fftw:openmp' if '+openmp' in spec else 'fftw']
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fftw_header_dir = fftw.headers.directories[0]
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elif '^amdfftw' in spec:
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fftw = spec['amdfftw:openmp' if '+openmp' in spec else 'amdfftw']
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fftw_header_dir = fftw.headers.directories[0]
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elif '^intel-mkl' in spec:
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fftw = spec['intel-mkl']
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fftw_header_dir = fftw.headers.directories[0] + '/fftw'
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@ -227,6 +231,7 @@ def edit(self, spec, prefix):
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'nvhpc': ['-fast'],
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'cray': ['-O2'],
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'xl': ['-O3'],
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'aocc': ['-O1'],
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}
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dflags = ['-DNDEBUG']
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@ -263,6 +268,10 @@ def edit(self, spec, prefix):
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'-ffree-line-length-none',
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'-ggdb', # make sure we get proper Fortran backtraces
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]
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elif '%aocc' in spec:
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fcflags += [
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'-ffree-form',
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]
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elif '%pgi' in spec or '%nvhpc' in spec:
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fcflags += ['-Mfreeform', '-Mextend']
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elif '%cray' in spec:
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@ -297,8 +306,8 @@ def edit(self, spec, prefix):
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dflags.extend(['-D__PLUMED2'])
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cppflags.extend(['-D__PLUMED2'])
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libs.extend([
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os.path.join(self.spec['plumed'].prefix.lib,
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'libplumed.{0}'.format(dso_suffix))
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join_path(self.spec['plumed'].prefix.lib,
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'libplumed.{0}'.format(dso_suffix))
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])
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cc = spack_cc if '~mpi' in spec else spec['mpi'].mpicc
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@ -351,7 +360,7 @@ def edit(self, spec, prefix):
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if 'wannier90' in spec:
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cppflags.append('-D__WANNIER90')
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wannier = os.path.join(
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wannier = join_path(
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spec['wannier90'].libs.directories[0], 'libwannier.a'
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)
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libs.append(wannier)
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@ -371,9 +380,9 @@ def edit(self, spec, prefix):
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# runtime due to wrong offsets into the shared library
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# symbols.
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libs.extend([
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os.path.join(
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join_path(
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spec['libint'].libs.directories[0], 'libderiv.a'),
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os.path.join(
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join_path(
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spec['libint'].libs.directories[0], 'libint.a'),
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])
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else:
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@ -394,18 +403,17 @@ def edit(self, spec, prefix):
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if '+pexsi' in spec:
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cppflags.append('-D__LIBPEXSI')
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fcflags.append('-I' + os.path.join(
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fcflags.append('-I' + join_path(
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spec['pexsi'].prefix, 'fortran'))
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libs.extend([
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os.path.join(spec['pexsi'].libs.directories[0],
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'libpexsi.a'),
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os.path.join(spec['superlu-dist'].libs.directories[0],
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'libsuperlu_dist.a'),
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os.path.join(
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join_path(spec['pexsi'].libs.directories[0], 'libpexsi.a'),
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join_path(spec['superlu-dist'].libs.directories[0],
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'libsuperlu_dist.a'),
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join_path(
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spec['parmetis'].libs.directories[0],
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'libparmetis.{0}'.format(dso_suffix)
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),
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os.path.join(
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join_path(
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spec['metis'].libs.directories[0],
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'libmetis.{0}'.format(dso_suffix)
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),
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@ -416,11 +424,18 @@ def edit(self, spec, prefix):
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elpa_suffix = '_openmp' if '+openmp' in elpa else ''
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elpa_incdir = elpa.headers.directories[0]
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fcflags += ['-I{0}'.format(os.path.join(elpa_incdir, 'modules'))]
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libs.append(os.path.join(elpa.libs.directories[0],
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('libelpa{elpa_suffix}.{dso_suffix}'
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.format(elpa_suffix=elpa_suffix,
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dso_suffix=dso_suffix))))
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fcflags += ['-I{0}'.format(join_path(elpa_incdir, 'modules'))]
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# Currently AOCC support only static libraries of ELPA
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if '%aocc' in spec:
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libs.append(join_path(elpa.prefix.lib,
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('libelpa{elpa_suffix}.a'
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.format(elpa_suffix=elpa_suffix))))
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else:
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libs.append(join_path(elpa.prefix.lib,
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('libelpa{elpa_suffix}.{dso_suffix}'
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.format(elpa_suffix=elpa_suffix,
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dso_suffix=dso_suffix))))
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if spec.satisfies('@:4.999'):
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if elpa.satisfies('@:2014.5.999'):
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@ -433,7 +448,7 @@ def edit(self, spec, prefix):
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cppflags.append('-D__ELPA={0}{1:02d}'
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.format(elpa.version[0],
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int(elpa.version[1])))
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fcflags += ['-I{0}'.format(os.path.join(elpa_incdir, 'elpa'))]
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fcflags += ['-I{0}'.format(join_path(elpa_incdir, 'elpa'))]
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if spec.satisfies('+sirius'):
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sirius = spec['sirius']
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@ -469,12 +484,12 @@ def edit(self, spec, prefix):
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gpuver = 'K20X'
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if 'smm=libsmm' in spec:
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lib_dir = os.path.join(
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lib_dir = join_path(
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'lib', self.makefile_architecture, self.makefile_version
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)
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mkdirp(lib_dir)
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try:
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copy(env['LIBSMM_PATH'], os.path.join(lib_dir, 'libsmm.a'))
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copy(env['LIBSMM_PATH'], join_path(lib_dir, 'libsmm.a'))
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except KeyError:
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raise KeyError('Point environment variable LIBSMM_PATH to '
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'the absolute path of the libsmm.a file')
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@ -545,7 +560,7 @@ def edit(self, spec, prefix):
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if spec.satisfies('+cuda'):
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mkf.write('NVCC = {0}\n'.format(
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os.path.join(spec['cuda'].prefix, 'bin', 'nvcc')))
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join_path(spec['cuda'].prefix, 'bin', 'nvcc')))
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# Write compiler flags to file
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def fflags(var, lst):
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@ -576,7 +591,7 @@ def build_directory(self):
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if self.spec.satisfies('@:6.9999'):
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# prior to version 7.1 was the Makefile located in makefiles/
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build_dir = os.path.join(build_dir, 'makefiles')
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build_dir = join_path(build_dir, 'makefiles')
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return build_dir
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@ -597,12 +612,12 @@ def build(self, spec, prefix):
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super(Cp2k, self).build(spec, prefix)
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def install(self, spec, prefix):
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exe_dir = os.path.join('exe', self.makefile_architecture)
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exe_dir = join_path('exe', self.makefile_architecture)
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install_tree(exe_dir, self.prefix.bin)
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install_tree('data', self.prefix.share.data)
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def check(self):
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data_dir = os.path.join(self.stage.source_path, 'data')
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data_dir = join_path(self.stage.source_path, 'data')
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# CP2K < 7 still uses $PWD to detect the current working dir
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# and Makefile is in a subdir, account for both facts here:
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@ -22,6 +22,7 @@ class Elpa(AutotoolsPackage, CudaPackage):
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version('2017.11.001', sha256='59f99c3abe2190fac0db8a301d0b9581ee134f438669dbc92551a54f6f861820')
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version('2017.05.003', sha256='bccd49ce35a323bd734b17642aed8f2588fea4cc78ee8133d88554753bc3bf1b')
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version('2017.05.002', sha256='568b71024c094d667b5cbb23045ad197ed5434071152ac608dae490ace5eb0aa')
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version('2017.05.001', sha256='28f7edad60984d93da299016ad33571dc6db1cdc9fab0ceaef05dc07de2c7dfd')
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version('2016.11.001.pre', sha256='69b67f0f6faaa2b3b5fd848127b632be32771636d2ad04583c5269d550956f92')
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version('2016.05.004', sha256='08c59dc9da458bab856f489d779152e5506e04f0d4b8d6dcf114ca5fbbe46c58')
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version('2016.05.003', sha256='c8da50c987351514e61491e14390cdea4bdbf5b09045261991876ed5b433fca4')
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@ -79,6 +80,10 @@ def configure_args(self):
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if spec.target.family == 'aarch64':
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options.append('--disable-sse-assembly')
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if '%aocc' in spec:
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options.append('--disable-shared')
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options.append('--enable-static')
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# If no features are found, enable the generic ones
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if not any(f in spec.target for f in simd_features):
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options.append('--enable-generic')
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@ -89,6 +94,12 @@ def configure_args(self):
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'CFLAGS=-O2'
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])
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if '%aocc' in spec:
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options.extend([
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'FCFLAGS=-O3',
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'CFLAGS=-O3'
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])
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if '+cuda' in spec:
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prefix = spec['cuda'].prefix
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options.append('--enable-gpu')
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@ -113,7 +124,8 @@ def configure_args(self):
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'FC={0}'.format(spec['mpi'].mpifc),
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'CXX={0}'.format(spec['mpi'].mpicxx),
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'LDFLAGS={0}'.format(spec['lapack'].libs.search_flags),
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'LIBS={0}'.format(spec['lapack'].libs.link_flags),
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'LIBS={0} {1}'.format(
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spec['lapack'].libs.link_flags, spec['blas'].libs.link_flags),
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'SCALAPACK_LDFLAGS={0}'.format(spec['scalapack'].libs.joined())
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])
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@ -82,7 +82,7 @@ def build(self, spec, prefix):
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]
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# JIT (AVX and later) makes MNK, M, N, or K spec. superfluous
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# make_args += ['MNK=1 4 5 6 8 9 13 16 17 22 23 24 26 32']
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# make_args += ['MNK=1 4 5 6 8 9 13 16 17 22 23 24 26 32']
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# include call trace as the build is already de-optimized
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if '+debug' in spec:
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