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cp2k: bugfix for intel oneapi (#26143)

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Tiziano Müller 2021-10-04 14:41:49 +02:00 committed by GitHub
parent ad98e88173
commit 2ca58e91d6
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 36 additions and 5 deletions
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41
var/spack/repos/builtin/packages/cp2k/package.py
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@ -194,6 +194,11 @@ class Cp2k(MakefilePackage, CudaPackage):
conflicts('+cuda', when='cuda_arch=none', msg=cuda_msg)
# Fix 2- and 3-center integral calls to libint
patch("https://github.com/cp2k/cp2k/commit/5eaf864ed2bd21fb1b05a9173bb77a815ad4deda.patch",
sha256="18e58ba8fdde5c507bece48ec064f7f2b80e59d1b7cfe6b7a639e5f64f84d43f",
when="@8.2")
@property
def makefile_architecture(self):
return '{0.architecture}-{0.compiler.name}'.format(self.spec)
@ -228,6 +233,9 @@ def edit(self, spec, prefix):
elif '^intel-mkl' in spec:
fftw = spec['intel-mkl']
fftw_header_dir = fftw.headers.directories[0] + '/fftw'
elif '^intel-oneapi-mkl' in spec:
fftw = spec['intel-oneapi-mkl']
fftw_header_dir = fftw.headers.directories[0] + '/fftw'
elif '^intel-parallel-studio+mkl' in spec:
fftw = spec['intel-parallel-studio']
fftw_header_dir = '<NOTFOUND>'
@ -357,7 +365,9 @@ def edit(self, spec, prefix):
ldflags.append((lapack + blas).search_flags)
libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
if '^intel-mkl' in spec or '^intel-parallel-studio+mkl' in spec:
if any(p in spec for p in ('^intel-mkl',
'^intel-parallel-studio+mkl',
'^intel-oneapi-mkl')):
cppflags += ['-D__MKL']
elif '^accelerate' in spec:
cppflags += ['-D__ACCELERATE']
@ -375,11 +385,32 @@ def edit(self, spec, prefix):
'-D__SCALAPACK'
])
scalapack = spec['scalapack'].libs
ldflags.append(scalapack.search_flags)
if '^intel-oneapi-mpi' in spec:
mpi = [join_path(
spec['intel-oneapi-mpi'].libs.directories[0],
'libmpi.so')]
else:
mpi = spec['mpi:cxx'].libs
# while intel-mkl has a mpi variant and adds the scalapack
# libs to its libs, intel-oneapi-mkl does not.
if '^intel-oneapi-mkl' in spec:
mpi_impl = 'openmpi' if '^openmpi' in spec else 'intelmpi'
scalapack = [
join_path(
spec['intel-oneapi-mkl'].libs.directories[0],
'libmkl_scalapack_lp64.so'),
join_path(
spec['intel-oneapi-mkl'].libs.directories[0],
'libmkl_blacs_{0}_lp64.so'.format(mpi_impl)
)
]
else:
scalapack = spec['scalapack'].libs
ldflags.append(scalapack.search_flags)
libs.extend(scalapack)
libs.extend(spec['mpi:cxx'].libs)
libs.extend(mpi)
libs.extend(self.compiler.stdcxx_libs)
if 'wannier90' in spec:
@ -606,7 +637,7 @@ def fflags(var, lst):
mkf.write(fflags('LIBS', libs))
if '%intel' in spec:
mkf.write(fflags('LDFLAGS_C', ldflags + ['-nofor_main']))
mkf.write(fflags('LDFLAGS_C', ldflags + ['-nofor-main']))
mkf.write('# CP2K-specific flags\n\n')
mkf.write('GPUVER = {0}\n'.format(gpuver))