octopus: new package

var/spack/repos/builtin/packages/octopus/package.py

@@ -0,0 +1,86 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+from spack import *
+
+
+class Octopus(Package):
+    """A real-space finite-difference (time-dependent) density-functional
+    theory code."""
+
+    homepage = "http://www.tddft.org/programs/octopus/"
+    url      = "http://www.tddft.org/programs/octopus/down.php?file=5.0.1/octopus-5.0.1.tar.gz"
+
+    version('5.0.1', '2b6392ab67b843f9d4ca7413fc07e822')
+
+    depends_on('blas')
+    depends_on('gsl')
+    depends_on('lapack')
+    depends_on('libxc')
+    depends_on('mpi')
+    depends_on('fftw+mpi')
+
+    # optional dependencies:
+    # TODO: scalapack, metis, parmetis, netcdf, etsf_io, SPARSKIT, ARPACK,
+    # FEAST, Libfm, PFFT, ISF, PNFFT
+
+    def install(self, spec, prefix):
+        args = []
+        args.extend([
+            '--prefix=%s' % prefix,
+            '--with-blas=%s' % to_link_flags(
+                spec['blas'].blas_shared_lib),
+            '--with-lapack=%s' % to_link_flags(
+                spec['lapack'].lapack_shared_lib),
+            '--with-gsl-prefix=%s' % spec['gsl'].prefix,
+            '--with-libxc-prefix=%s' % spec['libxc'].prefix,
+            'CC=%s' % spec['mpi'].mpicc,
+            'FC=%s' % spec['mpi'].mpifc,
+            '--enable-mpi',
+            '--with-fft-lib=-L%s -lfftw3' % spec['fftw'].prefix.lib
+            # --with-blacs=${prefix}/lib/libscalapack.dylib
+            # --with-netcdf-prefix=netcdf-fortran
+            # --with-etsf-io-prefix=
+            # --with-sparskit=${prefix}/lib/libskit.a
+            # --with-pfft-prefix=${prefix} --with-mpifftw-prefix=${prefix}
+            # --with-arpack=${prefix}/lib/libarpack.dylib
+            # --with-parpack=${prefix}/lib/libparpack.dylib
+            # --with-metis-prefix=${prefix} --with-parmetis-prefix=${prefix}
+            # --with-berkeleygw-prefix=${prefix}
+        ])
+
+        # Supposedly configure does not pick up the required flags for gfortran
+        # Without it there are:
+        #   Error: Line truncated @ global.F90:157:132
+        #   Error: Unterminated character constant @ global.F90:157:20
+        if spec.satisfies('%clang') or spec.satisfies('%gcc'):
+            args.extend([
+                'FCFLAGS=-O2 -ffree-line-length-none'
+            ])
+
+        configure(*args)
+        make()
+        # short tests take forever...
+        # make('check-short')
+        make('install')