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cp2k: make libint optional (#17618)

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Tiziano Müller 2020-07-21 18:13:59 +02:00 committed by GitHub
parent 40e2a41477
commit ec1237479e
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 30 additions and 23 deletions
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53
var/spack/repos/builtin/packages/cp2k/package.py
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@ -34,6 +34,8 @@ class Cp2k(MakefilePackage, CudaPackage):
variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'), variant('smm', default='libxsmm', values=('libxsmm', 'libsmm', 'blas'),
description='Library for small matrix multiplications') description='Library for small matrix multiplications')
variant('plumed', default=False, description='Enable PLUMED support') variant('plumed', default=False, description='Enable PLUMED support')
variant('libint', default=True,
description='Use libint, required for HFX (and possibly others)')
variant('libxc', default=True, variant('libxc', default=True,
description='Support additional functionals via libxc') description='Support additional functionals via libxc')
variant('pexsi', default=False, variant('pexsi', default=False,
@ -82,14 +84,15 @@ class Cp2k(MakefilePackage, CudaPackage):
# use pkg-config (support added in libxsmm-1.10) to link to libxsmm # use pkg-config (support added in libxsmm-1.10) to link to libxsmm
depends_on('pkgconfig', type='build', when='smm=libxsmm') depends_on('pkgconfig', type='build', when='smm=libxsmm')
# ... and in CP2K 7.0+ for linking to libint2 # ... and in CP2K 7.0+ for linking to libint2
depends_on('pkgconfig', type='build', when='@7.0:') depends_on('pkgconfig', type='build', when='+libint@7.0:')
depends_on('pkgconfig', type='build', when='+libxc@7.0:')
# libint & libxc are always statically linked # libint & libxc are always statically linked
depends_on('libint@1.1.4:1.2', when='@3.0:6.9', type='build') depends_on('libint@1.1.4:1.2', when='+libint@3.0:6.9', type='build')
for lmax in HFX_LMAX_RANGE: for lmax in HFX_LMAX_RANGE:
# libint2 can be linked dynamically again # libint2 can be linked dynamically again
depends_on('libint@2.6.0:+fortran tune=cp2k-lmax-{0}'.format(lmax), depends_on('libint@2.6.0:+fortran tune=cp2k-lmax-{0}'.format(lmax),
when='@7.0: lmax={0}'.format(lmax)) when='+libint@7.0: lmax={0}'.format(lmax))
depends_on('libxc@2.2.2:', when='+libxc@:5.5999', type='build') depends_on('libxc@2.2.2:', when='+libxc@:5.5999', type='build')
depends_on('libxc@4.0.3:', when='+libxc@6.0:6.9', type='build') depends_on('libxc@4.0.3:', when='+libxc@6.0:6.9', type='build')
@ -218,17 +221,10 @@ def edit(self, spec, prefix):
dflags = ['-DNDEBUG'] dflags = ['-DNDEBUG']
cppflags = [ cppflags = [
'-D__LIBINT',
'-D__FFTW3', '-D__FFTW3',
'-I{0}'.format(fftw_header_dir), '-I{0}'.format(fftw_header_dir),
] ]
if '@:6.9' in spec:
cppflags += [
'-D__LIBINT_MAX_AM=6',
'-D__LIBDERIV_MAX_AM1=5',
]
if '^mpi@3:' in spec: if '^mpi@3:' in spec:
cppflags.append('-D__MPI_VERSION=3') cppflags.append('-D__MPI_VERSION=3')
elif '^mpi@2:' in spec: elif '^mpi@2:' in spec:
@ -287,19 +283,6 @@ def edit(self, spec, prefix):
if 'superlu-dist@4.3' in spec: if 'superlu-dist@4.3' in spec:
ldflags.insert(0, '-Wl,--allow-multiple-definition') ldflags.insert(0, '-Wl,--allow-multiple-definition')
if '@:6.9' in spec:
# libint-1.x.y has to be linked statically to work around
# inconsistencies in its Fortran interface definition
# (short-int vs int) which otherwise causes segfaults at runtime
# due to wrong offsets into the shared library symbols.
libs.extend([
os.path.join(spec['libint'].libs.directories[0], 'libderiv.a'),
os.path.join(spec['libint'].libs.directories[0], 'libint.a'),
])
else:
fcflags += pkgconf('--cflags', 'libint2', output=str).split()
libs += pkgconf('--libs', 'libint2', output=str).split()
if '+plumed' in self.spec: if '+plumed' in self.spec:
dflags.extend(['-D__PLUMED2']) dflags.extend(['-D__PLUMED2'])
cppflags.extend(['-D__PLUMED2']) cppflags.extend(['-D__PLUMED2'])
@ -363,6 +346,30 @@ def edit(self, spec, prefix):
) )
libs.append(wannier) libs.append(wannier)
if '+libint' in spec:
cppflags += ['-D__LIBINT']
if '@:6.9' in spec:
cppflags += [
'-D__LIBINT_MAX_AM=6',
'-D__LIBDERIV_MAX_AM1=5',
]
# libint-1.x.y has to be linked statically to work around
# inconsistencies in its Fortran interface definition
# (short-int vs int) which otherwise causes segfaults at
# runtime due to wrong offsets into the shared library
# symbols.
libs.extend([
os.path.join(
spec['libint'].libs.directories[0], 'libderiv.a'),
os.path.join(
spec['libint'].libs.directories[0], 'libint.a'),
])
else:
fcflags += pkgconf('--cflags', 'libint2', output=str).split()
libs += pkgconf('--libs', 'libint2', output=str).split()
if '+libxc' in spec: if '+libxc' in spec:
cppflags += ['-D__LIBXC'] cppflags += ['-D__LIBXC']