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| author | Massimiliano Culpo <massimiliano.culpo@googlemail.com> | 2016-10-03 17:25:36 +0200 |
|---|---|---|
| committer | Todd Gamblin <tgamblin@llnl.gov> | 2016-10-03 08:25:36 -0700 |
| commit | 50fcade81b6e14b38ecd2f6bc53299f15e7e3c84 (patch) | |
| tree | f1244ef72f778398081b0242b60b1d764a2374dd | |
| parent | df79ba0dcfd933789f407caea977541aa8b4d1ff (diff) | |
| download | spack-50fcade81b6e14b38ecd2f6bc53299f15e7e3c84.tar.gz spack-50fcade81b6e14b38ecd2f6bc53299f15e7e3c84.tar.bz2 spack-50fcade81b6e14b38ecd2f6bc53299f15e7e3c84.tar.xz spack-50fcade81b6e14b38ecd2f6bc53299f15e7e3c84.zip | |
cp2k : added support for libint, fixed compilation issues on elpa (#1889)
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 12 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/elpa/package.py | 12 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/libint/package.py | 3 |
3 files changed, 22 insertions, 5 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 15606cd80a..3a175ea1a2 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -47,6 +47,7 @@ class Cp2k(Package): depends_on('lapack') depends_on('blas') depends_on('fftw') + depends_on('libint@:1.2', when='@3.0') depends_on('mpi', when='+mpi') depends_on('scalapack', when='+mpi') @@ -56,10 +57,8 @@ class Cp2k(Package): depends_on('wannier90', when='+mpi') depends_on('elpa', when='+mpi') - # TODO : add dependency on libint # TODO : add dependency on libsmm, libxsmm # TODO : add dependency on CUDA - # TODO : add dependency on QUIP parallel = False @@ -88,7 +87,7 @@ class Cp2k(Package): } cppflags = [ '-D__FFTW3', - '-D__LIBPEXSI', + '-D__LIBINT', '-I' + spec['fftw'].prefix.include ] fcflags = copy.deepcopy(optflags[self.spec.compiler.name]) @@ -97,7 +96,11 @@ class Cp2k(Package): ]) fftw = find_libraries(['libfftw3'], root=spec['fftw'].prefix.lib) ldflags = [fftw.search_flags] - libs = [] + libs = [ + join_path(spec['libint'].prefix.lib, 'libint.so'), + join_path(spec['libint'].prefix.lib, 'libderiv.so'), + join_path(spec['libint'].prefix.lib, 'libr12.so') + ] if '+plumed' in self.spec: # Include Plumed.inc in the Makefile mkf.write('include {0}\n'.format( @@ -145,6 +148,7 @@ class Cp2k(Package): if '+mpi' in self.spec: cppflags.extend([ '-D__parallel', + '-D__LIBPEXSI', '-D__WANNIER90', '-D__ELPA3', '-D__SCALAPACK' diff --git a/var/spack/repos/builtin/packages/elpa/package.py b/var/spack/repos/builtin/packages/elpa/package.py index ae3f26b3ec..b433bf40b0 100644 --- a/var/spack/repos/builtin/packages/elpa/package.py +++ b/var/spack/repos/builtin/packages/elpa/package.py @@ -58,6 +58,18 @@ class Elpa(Package): 'CC={0}'.format(self.spec['mpi'].mpicc), 'FC={0}'.format(self.spec['mpi'].mpifc), 'CXX={0}'.format(self.spec['mpi'].mpicxx), + 'FCFLAGS={0}'.format( + spec['lapack'].lapack_libs.joined() + ), + 'LDFLAGS={0}'.format( + spec['lapack'].lapack_libs.joined() + ), + 'SCALAPACK_FCFLAGS={0}'.format( + spec['scalapack'].scalapack_libs.joined() + ), + 'SCALAPACK_LDFLAGS={0}'.format( + spec['scalapack'].scalapack_libs.joined() + ), '--prefix={0}'.format(self.prefix) ] diff --git a/var/spack/repos/builtin/packages/libint/package.py b/var/spack/repos/builtin/packages/libint/package.py index 1962d8cbec..2ad5e93191 100644 --- a/var/spack/repos/builtin/packages/libint/package.py +++ b/var/spack/repos/builtin/packages/libint/package.py @@ -61,7 +61,8 @@ class Libint(Package): autoconf() config_args = [ - '--prefix={0}'.format(prefix) + '--prefix={0}'.format(prefix), + '--enable-shared' ] # Optimizations for the Intel compiler, suggested by CP2K |