diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index 23edfd10b21bcda2e31ca91aa997105702e0a935..36b94926dab9cddd079b2ac6fcdc82f52e6b8b40 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -61,6 +61,14 @@ class Cp2k(MakefilePackage, CudaPackage):
variant('cuda_blas', default=False,
description=('Use CUBLAS for general matrix operations in DBCSR'))
+ HFX_LMAX_RANGE = range(4, 8)
+
+ variant('lmax',
+ description='Maximum supported angular momentum (HFX and others)',
+ default='5',
+ values=list(HFX_LMAX_RANGE),
+ multi=False)
+
depends_on('python', type='build')
depends_on('fftw@3:', when='~openmp')
@@ -80,11 +88,19 @@ class Cp2k(MakefilePackage, CudaPackage):
depends_on('libxsmm@1.11:~header-only', when='smm=libxsmm')
# use pkg-config (support added in libxsmm-1.10) to link to libxsmm
depends_on('pkgconfig', type='build', when='smm=libxsmm')
+ # ... and in CP2K 7.0+ for linking to libint2
+ depends_on('pkgconfig', type='build', when='@7.0:')
# libint & libxc are always statically linked
- depends_on('libint@1.1.4:1.2', when='@3.0:', type='build')
+ depends_on('libint@1.1.4:1.2', when='@3.0:6.9', type='build')
+ for lmax in HFX_LMAX_RANGE:
+ # libint2 can be linked dynamically again
+ depends_on('libint@2.6.0:+fortran tune=cp2k-lmax-{0}'.format(lmax),
+ when='@7.0: lmax={0}'.format(lmax))
+
depends_on('libxc@2.2.2:', when='+libxc@:5.5999', type='build')
- depends_on('libxc@4.0.3:', when='+libxc@6.0:', type='build')
+ depends_on('libxc@4.0.3:', when='+libxc@6.0:6.9', type='build')
+ depends_on('libxc@4.0.3:', when='+libxc@7.0:')
depends_on('mpi@2:', when='+mpi')
depends_on('scalapack', when='+mpi')
@@ -169,13 +185,17 @@ def edit(self, spec, prefix):
dflags = ['-DNDEBUG']
cppflags = [
- '-D__FFTW3',
'-D__LIBINT',
- '-D__LIBINT_MAX_AM=6',
- '-D__LIBDERIV_MAX_AM1=5',
+ '-D__FFTW3',
fftw.headers.cpp_flags,
]
+ if '@:6.9' in spec:
+ cppflags += [
+ '-D__LIBINT_MAX_AM=6',
+ '-D__LIBDERIV_MAX_AM1=5',
+ ]
+
if '^mpi@3:' in spec:
cppflags.append('-D__MPI_VERSION=3')
elif '^mpi@2:' in spec:
@@ -220,14 +240,18 @@ def edit(self, spec, prefix):
if 'superlu-dist@4.3' in spec:
ldflags.insert(0, '-Wl,--allow-multiple-definition')
- # 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'),
- ])
+ 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 += ['$(shell pkg-config --cflags libint2)']
+ libs += ['$(shell pkg-config --libs libint2)']
if '+plumed' in self.spec:
dflags.extend(['-D__PLUMED2'])
@@ -286,14 +310,16 @@ def edit(self, spec, prefix):
libs.append(wannier)
if '+libxc' in spec:
- libxc = spec['libxc:fortran,static']
- cppflags += [
- '-D__LIBXC',
- libxc.headers.cpp_flags
- ]
+ cppflags += ['-D__LIBXC']
- ldflags.append(libxc.libs.search_flags)
- libs.append(str(libxc.libs))
+ if '@:6.9' in spec:
+ libxc = spec['libxc:fortran,static']
+ cppflags += [libxc.headers.cpp_flags]
+ ldflags.append(libxc.libs.search_flags)
+ libs.append(str(libxc.libs))
+ else:
+ fcflags += ['$(shell pkg-config --cflags libxcf03)']
+ libs += ['$(shell pkg-config --libs libxcf03)']
if '+pexsi' in self.spec:
cppflags.append('-D__LIBPEXSI')
diff --git a/var/spack/repos/builtin/packages/libint/package.py b/var/spack/repos/builtin/packages/libint/package.py
index 08094d5c680b5bafb983b9b86b2cdadc2ba696f4..d58e4fec1d3c968b34967ad43f1b83744042e13e 100644
--- a/var/spack/repos/builtin/packages/libint/package.py
+++ b/var/spack/repos/builtin/packages/libint/package.py
@@ -3,9 +3,19 @@
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+import os
from spack import *
+TUNE_VARIANTS = (
+ 'none',
+ 'cp2k-lmax-4',
+ 'cp2k-lmax-5',
+ 'cp2k-lmax-6',
+ 'cp2k-lmax-7',
+)
+
+
class Libint(AutotoolsPackage):
"""Libint is a high-performance library for computing
Gaussian integrals in quantum mechanics.
@@ -14,6 +24,7 @@ class Libint(AutotoolsPackage):
homepage = "https://github.com/evaleev/libint"
url = "https://github.com/evaleev/libint/archive/v2.1.0.tar.gz"
+ version('2.6.0', sha256='4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa')
version('2.4.2', sha256='86dff38065e69a3a51d15cfdc638f766044cb87e5c6682d960c14f9847e2eac3')
version('2.4.1', sha256='0513be124563fdbbc7cd3c7043e221df1bda236a037027ba9343429a27db8ce4')
version('2.4.0', sha256='52eb16f065406099dcfaceb12f9a7f7e329c9cfcf6ed9bfacb0cff7431dd6019')
@@ -22,6 +33,12 @@ class Libint(AutotoolsPackage):
version('1.1.6', sha256='f201b0c621df678cfe8bdf3990796b8976ff194aba357ae398f2f29b0e2985a6')
version('1.1.5', sha256='ec8cd4a4ba1e1a98230165210c293632372f0e573acd878ed62e5ec6f8b6174b')
+ variant('fortran', default=False,
+ description='Build & install Fortran bindings')
+ variant('tune', default='none', multi=False,
+ values=TUNE_VARIANTS,
+ description='Tune libint for use with the given package')
+
# Build dependencies
depends_on('autoconf@2.52:', type='build')
depends_on('automake', type='build')
@@ -31,6 +48,11 @@ class Libint(AutotoolsPackage):
depends_on('boost', when='@2:')
depends_on('gmp', when='@2:')
+ for tvariant in TUNE_VARIANTS[1:]:
+ conflicts('tune={0}'.format(tvariant), when='@:2.5.99',
+ msg=('for versions prior to 2.6, tuning for specific'
+ 'codes/configurations is not supported'))
+
def url_for_version(self, version):
base_url = "https://github.com/evaleev/libint/archive"
if version == Version('1.0.0'):
@@ -45,6 +67,10 @@ def autoreconf(self, spec, prefix):
aclocal('-I', 'lib/autoconf')
autoconf()
+ if '@2.6.0:' in spec:
+ # skip tarball creation and removal of dir with generated code
+ filter_file(r'^(export::.*)\s+tgz$', r'\1', 'export/Makefile')
+
@property
def optflags(self):
flags = '-O2'
@@ -89,4 +115,60 @@ def configure_args(self):
'--with-libint-max-am=5',
'--with-libderiv-max-am1=4'
])
+
+ if '@2.6.0:' in self.spec:
+ config_args += ['--with-libint-exportdir=generated']
+
+ tune_value = self.spec.variants['tune'].value
+ if tune_value.startswith('cp2k'):
+ lmax = int(tune_value.split('-lmax-')[1])
+ config_args += [
+ '--enable-eri=1',
+ '--enable-eri2=1',
+ '--enable-eri3=1',
+ '--with-max-am={0}'.format(lmax),
+ '--with-eri-max-am={0},{1}'.format(lmax, lmax - 1),
+ '--with-eri2-max-am={0},{1}'.format(lmax + 2, lmax + 1),
+ '--with-eri3-max-am={0},{1}'.format(lmax + 2, lmax + 1),
+ '--with-opt-am=3',
+ # keep code-size at an acceptable limit,
+ # cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
+ '--enable-generic-code',
+ '--disable-unrolling',
+ ]
+
return config_args
+
+ @property
+ def build_targets(self):
+ if '@2.6.0:' in self.spec:
+ return ['export']
+
+ return []
+
+ @when('@2.6.0:')
+ def install(self, spec, prefix):
+ """
+ Starting from libint 2.6.0 we're using the 2-stage build
+ to get support for the Fortran bindings, required by some
+ packages (CP2K notably).
+ """
+
+ # upstream says that using configure/make for the generated code
+ # is deprecated and one should use CMake, but with the currently
+ # recent 2.7.0.b1 it still doesn't work
+ with working_dir(os.path.join(self.build_directory, 'generated')):
+ # straight from the AutotoolsPackage class:
+ options = [
+ '--prefix={0}'.format(prefix),
+ '--enable-shared',
+ '--with-cxx-optflags={0}'.format(self.optflags),
+ ]
+
+ if '+fortran' in spec:
+ options += ['--enable-fortran']
+
+ configure = Executable('./configure')
+ configure(*options)
+ make()
+ make('install')