diff options
Diffstat (limited to 'var')
-rw-r--r-- | var/spack/repos/builtin/packages/espresso/package.py | 65 | ||||
-rw-r--r-- | var/spack/repos/builtin/packages/mpich/package.py | 9 | ||||
-rw-r--r-- | var/spack/repos/builtin/packages/openblas/package.py | 2 |
3 files changed, 72 insertions, 4 deletions
diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py new file mode 100644 index 0000000000..a2bf58f585 --- /dev/null +++ b/var/spack/repos/builtin/packages/espresso/package.py @@ -0,0 +1,65 @@ +from spack import * + +import os + +class Espresso(Package): + """ + QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials + modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. + """ + homepage = 'http://quantum-espresso.org' + url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz' + + version('5.3.0', '6848fcfaeb118587d6be36bd10b7f2c3') + + variant('mpi', default=True, description='Build Quantum-ESPRESSO with mpi support') + variant('openmp', default=False, description='Enables openMP support') + variant('scalapack', default=True, description='Enables scalapack support') + variant('elpa', default=True, description='Use elpa as an eigenvalue solver') + + depends_on('blas') + depends_on('lapack') + + depends_on('mpi', when='+mpi') + depends_on('fftw~mpi', when='~mpi') + depends_on('fftw+mpi', when='+mpi') + depends_on('scalapack', when='+scalapack+mpi') # TODO : + mpi needed to avoid false dependencies installation + + def check_variants(self, spec): + error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active' + if '+scalapack' in spec and '~mpi' in spec: + raise RuntimeError(error.format(variant='scalapack')) + if '+elpa' in spec and ('~mpi' in spec or '~scalapack' in spec): + raise RuntimeError(error.format(variant='elpa')) + + def install(self, spec, prefix): + self.check_variants(spec) + + options = ['-prefix=%s' % prefix] + + if '+mpi' in spec: + options.append('--enable-parallel') + + if '+openmp' in spec: + options.append('--enable-openmp') + + if '+scalapack' in spec: + options.append('--with-scalapack=yes') + + if '+elpa' in spec: + options.append('--with-elpa=yes') + + # Add a list of directories to search + search_list = [] + for name, dependency_spec in spec.dependencies.iteritems(): + search_list.extend([dependency_spec.prefix.lib, + dependency_spec.prefix.lib64]) + + search_list = " ".join(search_list) + options.append('LIBDIRS=%s' % search_list) + options.append('F90=%s' % os.environ['FC']) + + configure(*options) + make('all') + make('install') + diff --git a/var/spack/repos/builtin/packages/mpich/package.py b/var/spack/repos/builtin/packages/mpich/package.py index c856cfe277..c517defa83 100644 --- a/var/spack/repos/builtin/packages/mpich/package.py +++ b/var/spack/repos/builtin/packages/mpich/package.py @@ -48,10 +48,11 @@ class Mpich(Package): def setup_dependent_environment(self, module, spec, dep_spec): """For dependencies, make mpicc's use spack wrapper.""" - os.environ['MPICH_CC'] = 'cc' - os.environ['MPICH_CXX'] = 'c++' - os.environ['MPICH_F77'] = 'f77' - os.environ['MPICH_F90'] = 'f90' + os.environ['MPICH_CC'] = os.environ['CC'] + os.environ['MPICH_CXX'] = os.environ['CXX'] + os.environ['MPICH_F77'] = os.environ['F77'] + os.environ['MPICH_F90'] = os.environ['FC'] + os.environ['MPICH_FC'] = os.environ['FC'] def install(self, spec, prefix): diff --git a/var/spack/repos/builtin/packages/openblas/package.py b/var/spack/repos/builtin/packages/openblas/package.py index 9c8fa1c694..3c909360a4 100644 --- a/var/spack/repos/builtin/packages/openblas/package.py +++ b/var/spack/repos/builtin/packages/openblas/package.py @@ -19,7 +19,9 @@ class Openblas(Package): with working_dir(prefix.lib): symlink('libopenblas.a', 'blas.a') symlink('libopenblas.a', 'libblas.a') + symlink('libopenblas.so', 'libblas.so') # Lapack virtual package should provide liblapack.a with working_dir(prefix.lib): symlink('libopenblas.a', 'liblapack.a') + symlink('libopenblas.so', 'liblapack.so') |