CP2K: arch file improvements and blas-dependency simplification (#16074)
* cp2k: prettify arch-file, call pkg-config directly this allows to re-use the arch-file without having to load the complete Spack environment, for example after a dev-build * cp2k: use consistency check instead of blas lib enum this makes using other BLAS/LAPACK implementations possible without explicitly adding support for them * cp2k: add basic support for Cray and XL Compilers, correct Intel fp mode * cp2k: add myself as maintainer * cp2k: use "master" to denote the git version * cp2k: use spack_cc/fc/cxx when possible, set CXX explicitly * cp2k: set __MKL when using the MKL, not just the Intel compiler * cp2k: drop self. when referencing spec where possible * cp2k: add forgotten elpa+openmp dep * cp2k: set C++14 for recent versions
This commit is contained in:
Tiziano Müller
GitHub
parent
f5a5a11c77
commit
3115b5c758
@ -20,16 +20,16 @@ class Cp2k(MakefilePackage, CudaPackage):
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git = 'https://github.com/cp2k/cp2k.git'
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list_url = 'https://github.com/cp2k/cp2k/releases'
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maintainers = ['dev-zero']
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version('7.1', sha256='ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb')
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version('6.1', sha256='af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b')
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version('5.1', sha256='e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412')
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version('4.1', sha256='4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343')
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version('3.0', sha256='1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151')
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version('develop', branch='master', submodules="True")
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version('master', branch='master', submodules="True")
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variant('mpi', default=True, description='Enable MPI support')
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variant('blas', default='openblas', values=('openblas', 'mkl', 'accelerate'),
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description='Enable the use of OpenBlas/MKL/Accelerate')
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variant('openmp', default=False, description='Enable OpenMP support')
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variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'),
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description='Library for small matrix multiplications')
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@ -73,18 +73,9 @@ class Cp2k(MakefilePackage, CudaPackage):
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depends_on('python', type='build')
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depends_on('fftw@3:', when='~openmp')
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depends_on('fftw@3:+openmp', when='+openmp')
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# see #1712 for the reason to enumerate BLAS libraries here
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depends_on('openblas threads=none', when='blas=openblas ~openmp')
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depends_on('openblas threads=openmp', when='blas=openblas +openmp')
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depends_on('lapack', when='blas=openblas ~openmp')
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depends_on('intel-mkl', when="blas=mkl ~openmp")
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depends_on('intel-mkl threads=openmp', when='blas=mkl +openmp')
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conflicts('blas=accelerate', '+openmp') # there is no Accelerate with OpenMP support
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depends_on('blas')
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depends_on('lapack')
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depends_on('fftw-api@3')
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# require libxsmm-1.11+ since 1.10 can leak file descriptors in Fortran
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depends_on('libxsmm@1.11:~header-only', when='smm=libxsmm')
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@ -110,6 +101,7 @@ class Cp2k(MakefilePackage, CudaPackage):
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depends_on('cosma+cuda+scalapack', when='+cosma+cuda')
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depends_on('elpa@2011.12:2016.13+openmp', when='+openmp+elpa@:5.999')
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depends_on('elpa@2011.12:2017.11+openmp', when='+openmp+elpa@6.0:')
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depends_on('elpa@2018.05:+openmp', when='+openmp+elpa@7.0:')
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depends_on('elpa@2011.12:2016.13~openmp', when='~openmp+elpa@:5.999')
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depends_on('elpa@2011.12:2017.11~openmp', when='~openmp+elpa@6.0:')
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depends_on('elpa@2018.05:~openmp', when='~openmp+elpa@7.0:')
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@ -150,9 +142,7 @@ class Cp2k(MakefilePackage, CudaPackage):
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# CP2K needs compiler specific compilation flags, e.g. optflags
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conflicts('%clang')
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conflicts('%cray')
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conflicts('%nag')
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conflicts('%xl')
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@property
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def makefile_architecture(self):
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@ -176,9 +166,42 @@ def makefile(self):
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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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def edit(self, spec, prefix):
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def consistency_check(self, spec):
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"""
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Consistency checks.
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Due to issue #1712 we can not put them into depends_on/conflicts.
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"""
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fftw = spec['fftw:openmp' if '+openmp' in spec else 'fftw']
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if '+openmp' in spec:
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if '^openblas' in spec and '^openblas threads=openmp' not in spec:
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raise InstallError(
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'^openblas threads=openmp required for cp2k+openmp'
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' with openblas')
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if '^fftw' in spec and '^fftw +openmp' not in spec:
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raise InstallError(
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'^fftw +openmp required for cp2k+openmp'
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' with fftw')
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# MKL doesn't need to be checked since they are
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# OMP thread-safe when using mkl_sequential
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# BUT: we should check the version of MKL IF it is used for FFTW
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# since there we need at least v14 of MKL to be safe!
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def edit(self, spec, prefix):
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self.consistency_check(spec)
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pkgconf = which('pkg-config')
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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 '^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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elif '^intel-parallel-studio+mkl' in spec:
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fftw = spec['intel-parallel-studio']
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fftw_header_dir = fftw.headers.directories[0] + '/fftw'
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optimization_flags = {
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'gcc': [
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@ -186,15 +209,17 @@ def edit(self, spec, prefix):
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'-funroll-loops',
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'-ftree-vectorize',
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],
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'intel': ['-O2', '-pc64', '-unroll'],
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'intel': ['-O2', '-pc64', '-unroll', ],
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'pgi': ['-fast'],
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'cray': ['-O2'],
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'xl': ['-O3'],
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}
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dflags = ['-DNDEBUG']
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cppflags = [
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'-D__LIBINT',
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'-D__FFTW3',
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fftw.headers.cpp_flags,
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'-I{0}'.format(fftw_header_dir),
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]
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if '@:6.9' in spec:
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@ -220,19 +245,24 @@ def edit(self, spec, prefix):
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cflags.append('-fp-model precise')
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cxxflags.append('-fp-model precise')
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fcflags += [
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'-fp-model source',
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'-fp-model precise',
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'-heap-arrays 64',
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'-g',
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'-traceback',
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]
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elif '%gcc' in spec:
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fcflags.extend([
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fcflags += [
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'-ffree-form',
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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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]
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elif '%pgi' in spec:
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fcflags.extend(['-Mfreeform', '-Mextend'])
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fcflags += ['-Mfreeform', '-Mextend']
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elif '%cray' in spec:
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fcflags += ['-emf', '-ffree', '-hflex_mp=strict']
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elif '%xl' in spec:
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fcflags += ['-qpreprocess', '-qstrict', '-q64']
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ldflags += ['-Wl,--allow-multiple-definition']
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if '+openmp' in spec:
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cflags.append(self.compiler.openmp_flag)
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@ -241,6 +271,15 @@ def edit(self, spec, prefix):
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ldflags.append(self.compiler.openmp_flag)
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nvflags.append('-Xcompiler="{0}"'.format(
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self.compiler.openmp_flag))
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elif '%cray' in spec: # Cray enables OpenMP by default
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cflags += ['-hnoomp']
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cxxflags += ['-hnoomp']
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fcflags += ['-hnoomp']
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ldflags += ['-hnoomp']
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if '@7:' in spec: # recent versions of CP2K use C++14 CUDA code
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cxxflags.append(self.compiler.cxx14_flag)
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nvflags.append(self.compiler.cxx14_flag)
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ldflags.append(fftw.libs.search_flags)
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@ -257,8 +296,8 @@ def edit(self, spec, prefix):
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os.path.join(spec['libint'].libs.directories[0], 'libint.a'),
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])
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else:
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fcflags += ['$(shell pkg-config --cflags libint2)']
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libs += ['$(shell pkg-config --libs libint2)']
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fcflags += pkgconf('--cflags', 'libint2', output=str).split()
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libs += pkgconf('--libs', 'libint2', output=str).split()
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if '+plumed' in self.spec:
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dflags.extend(['-D__PLUMED2'])
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@ -268,15 +307,16 @@ def edit(self, spec, prefix):
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'libplumed.{0}'.format(dso_suffix))
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])
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fc = self.compiler.fc if '~mpi' in spec else self.spec['mpi'].mpifc
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cc = spack_cc if '~mpi' in spec else spec['mpi'].mpicc
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cxx = spack_cxx if '~mpi' in spec else spec['mpi'].mpicxx
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fc = spack_fc if '~mpi' in spec else spec['mpi'].mpifc
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# Intel
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if '%intel' in self.spec:
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if '%intel' in spec:
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cppflags.extend([
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'-D__INTEL',
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'-D__HAS_ISO_C_BINDING',
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'-D__USE_CP2K_TRACE',
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'-D__MKL'
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])
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fcflags.extend([
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'-diag-disable 8290,8291,10010,10212,11060',
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@ -290,9 +330,9 @@ def edit(self, spec, prefix):
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ldflags.append((lapack + blas).search_flags)
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libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
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if self.spec.variants['blas'].value == 'mkl':
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if '^intel-mkl' in spec or '^intel-parallel-studio+mkl' in spec:
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cppflags += ['-D__MKL']
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elif self.spec.variants['blas'].value == 'accelerate':
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elif '^accelerate' in spec:
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cppflags += ['-D__ACCELERATE']
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if '+cosma' in spec:
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@ -302,7 +342,7 @@ def edit(self, spec, prefix):
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libs.extend(cosma)
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# MPI
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if '+mpi' in self.spec:
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if '+mpi' in spec:
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cppflags.extend([
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'-D__parallel',
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'-D__SCALAPACK'
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@ -312,7 +352,7 @@ def edit(self, spec, prefix):
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ldflags.append(scalapack.search_flags)
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libs.extend(scalapack)
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libs.extend(self.spec['mpi:cxx'].libs)
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libs.extend(spec['mpi:cxx'].libs)
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libs.extend(self.compiler.stdcxx_libs)
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if 'wannier90' in spec:
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@ -331,10 +371,10 @@ def edit(self, spec, prefix):
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ldflags.append(libxc.libs.search_flags)
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libs.append(str(libxc.libs))
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else:
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fcflags += ['$(shell pkg-config --cflags libxcf03)']
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libs += ['$(shell pkg-config --libs libxcf03)']
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fcflags += pkgconf('--cflags', 'libxcf03', output=str).split()
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libs += pkgconf('--libs', 'libxcf03', output=str).split()
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if '+pexsi' in self.spec:
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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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spec['pexsi'].prefix, 'fortran'))
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@ -353,7 +393,7 @@ def edit(self, spec, prefix):
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),
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])
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if '+elpa' in self.spec:
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if '+elpa' in spec:
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elpa = spec['elpa']
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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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@ -377,27 +417,27 @@ def edit(self, spec, prefix):
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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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if self.spec.satisfies('+sirius'):
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if spec.satisfies('+sirius'):
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sirius = spec['sirius']
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cppflags.append('-D__SIRIUS')
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fcflags += ['-I{0}'.format(os.path.join(sirius.prefix, 'fortran'))]
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libs += list(sirius.libs)
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if self.spec.satisfies('+cuda'):
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if spec.satisfies('+cuda'):
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cppflags += ['-D__ACC']
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libs += ['-lcudart', '-lnvrtc', '-lcuda']
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if self.spec.satisfies('+cuda_blas'):
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if spec.satisfies('+cuda_blas'):
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cppflags += ['-D__DBCSR_ACC=2']
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libs += ['-lcublas']
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else:
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cppflags += ['-D__DBCSR_ACC']
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if self.spec.satisfies('+cuda_fft'):
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if spec.satisfies('+cuda_fft'):
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cppflags += ['-D__PW_CUDA']
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libs += ['-lcufft', '-lcublas']
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cuda_arch = self.spec.variants['cuda_arch'].value
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cuda_arch = spec.variants['cuda_arch'].value
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if cuda_arch:
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gpuver = {
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'35': 'K40',
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@ -407,7 +447,7 @@ def edit(self, spec, prefix):
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}[cuda_arch]
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if (cuda_arch == '35'
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and self.spec.satisfies('+cuda_arch_35_k20x')):
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and spec.satisfies('+cuda_arch_35_k20x')):
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gpuver = 'K20X'
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if 'smm=libsmm' in spec:
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@ -430,12 +470,12 @@ def edit(self, spec, prefix):
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libs.append('-lsmm')
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elif 'smm=libxsmm' in spec:
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cppflags.extend([
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'-D__LIBXSMM',
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'$(shell pkg-config --cflags-only-other libxsmmf)',
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])
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fcflags.append('$(shell pkg-config --cflags-only-I libxsmmf)')
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libs.append('$(shell pkg-config --libs libxsmmf)')
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cppflags += ['-D__LIBXSMM']
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cppflags += pkgconf('--cflags-only-other', 'libxsmmf',
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output=str).split()
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fcflags += pkgconf('--cflags-only-I', 'libxsmmf',
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output=str).split()
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libs += pkgconf('--libs', 'libxsmmf', output=str).split()
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dflags.extend(cppflags)
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cflags.extend(cppflags)
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@ -444,14 +484,21 @@ def edit(self, spec, prefix):
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nvflags.extend(cppflags)
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with open(self.makefile, 'w') as mkf:
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if '+plumed' in self.spec:
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# Include Plumed.inc in the Makefile
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if '+plumed' in spec:
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mkf.write('# include Plumed.inc as recommended by'
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'PLUMED to include libraries and flags')
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mkf.write('include {0}\n'.format(
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self.spec['plumed'].package.plumed_inc
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spec['plumed'].package.plumed_inc
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))
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mkf.write('CC = {0.compiler.cc}\n'.format(self))
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if '%intel' in self.spec:
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mkf.write('\n# COMPILER, LINKER, TOOLS\n\n')
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mkf.write('FC = {0}\n'
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'CC = {1}\n'
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'CXX = {2}\n'
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'LD = {3}\n'
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.format(fc, cc, cxx, fc))
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if '%intel' in spec:
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intel_bin_dir = ancestor(self.compiler.cc)
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# CPP is a commented command in Intel arch of CP2K
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# This is the hack through which cp2k developers avoid doing :
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@ -459,33 +506,38 @@ def edit(self, spec, prefix):
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# ${CPP} <file>.F > <file>.f90
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#
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# and use `-fpp` instead
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mkf.write('CPP = # {0.compiler.cc} -P\n\n'.format(self))
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mkf.write('AR = {0}/xiar -r\n\n'.format(intel_bin_dir))
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mkf.write('CPP = # {0} -P\n'.format(spack_cc))
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mkf.write('AR = {0}/xiar -r\n'.format(intel_bin_dir))
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else:
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mkf.write('CPP = # {0.compiler.cc} -E\n\n'.format(self))
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mkf.write('AR = ar -r\n\n')
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mkf.write('FC = {0}\n'.format(fc))
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mkf.write('LD = {0}\n'.format(fc))
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mkf.write('CPP = # {0} -E\n'.format(spack_cc))
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mkf.write('AR = ar -r\n')
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if self.spec.satisfies('+cuda'):
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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(self.spec['cuda'].prefix, 'bin', 'nvcc')))
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os.path.join(spec['cuda'].prefix, 'bin', 'nvcc')))
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# Write compiler flags to file
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mkf.write('DFLAGS = {0}\n\n'.format(' '.join(dflags)))
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mkf.write('CPPFLAGS = {0}\n\n'.format(' '.join(cppflags)))
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mkf.write('CFLAGS = {0}\n\n'.format(' '.join(cflags)))
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mkf.write('CXXFLAGS = {0}\n\n'.format(' '.join(cxxflags)))
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mkf.write('NVFLAGS = {0}\n\n'.format(' '.join(nvflags)))
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mkf.write('FCFLAGS = {0}\n\n'.format(' '.join(fcflags)))
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mkf.write('LDFLAGS = {0}\n\n'.format(' '.join(ldflags)))
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def fflags(var, lst):
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return '{0} = {1}\n\n'.format(
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var,
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' \\\n\t'.join(lst))
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mkf.write('\n# FLAGS & LIBRARIES\n')
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mkf.write(fflags('DFLAGS', dflags))
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mkf.write(fflags('CPPFLAGS', cppflags))
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mkf.write(fflags('CFLAGS', cflags))
|
||||
mkf.write(fflags('CXXFLAGS', cxxflags))
|
||||
mkf.write(fflags('NVFLAGS', nvflags))
|
||||
mkf.write(fflags('FCFLAGS', fcflags))
|
||||
mkf.write(fflags('LDFLAGS', ldflags))
|
||||
mkf.write(fflags('LIBS', libs))
|
||||
|
||||
if '%intel' in spec:
|
||||
mkf.write('LDFLAGS_C = {0}\n\n'.format(
|
||||
' '.join(ldflags) + ' -nofor_main')
|
||||
)
|
||||
mkf.write('LIBS = {0}\n\n'.format(' '.join(libs)))
|
||||
mkf.write('GPUVER = {0}\n\n'.format(gpuver))
|
||||
mkf.write('DATA_DIR = {0}\n\n'.format(self.prefix.share.data))
|
||||
mkf.write(fflags('LDFLAGS_C', ldflags + ['-nofor_main']))
|
||||
|
||||
mkf.write('# CP2K-specific flags\n\n')
|
||||
mkf.write('GPUVER = {0}\n'.format(gpuver))
|
||||
mkf.write('DATA_DIR = {0}\n'.format(self.prefix.share.data))
|
||||
|
||||
@property
|
||||
def build_directory(self):
|
||||
|
||||
Loading…
Reference in New Issue
Block a user