Features/octopus 6.0 (#2819)

* Added support for Octopus 6.0 and the optional libraries: metis, parmetis, netcdf, arpack-ng, and scalapack.

* Fix PEP 8 line too long error.

* Changed format syntax {} to {0} to support Python 2.6.

1 files changed, 53 insertions, 8 deletions

diff --git a/var/spack/repos/builtin/packages/octopus/package.py b/var/spack/repos/builtin/packages/octopus/package.py
index a100f7896a..b74befbe35 100644
--- a/var/spack/repos/builtin/packages/octopus/package.py
+++ b/var/spack/repos/builtin/packages/octopus/package.py
@@ -30,22 +30,47 @@ class Octopus(Package):
     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"
+    base_url = "http://www.tddft.org/programs/octopus/down.php?file="
 
+    version('6.0', '5d1168c2a8d7fd9cb9492eaebaa7182e')
     version('5.0.1', '2b6392ab67b843f9d4ca7413fc07e822')
 
+    # Sample url is:
+    # "http://www.tddft.org/programs/octopus/down.php?file=5.0.1/octopus-5.0.1.tar.gz"
+    def url_for_version(self, version):
+        return '{0}/{1}/octopus-{1}.tar.gz'.format(Octopus.base_url, 
+                                                   version.dotted)
+
+    variant('scalapack', default=False,
+            description='Compile with Scalapack')
+    variant('metis', default=True,
+            description='Compile with METIS')
+    variant('parmetis', default=False,
+            description='Compile with ParMETIS')
+    variant('netcdf', default=False,
+            description='Compile with Netcdf')
+    variant('arpack-ng', default=False,
+            description='Compile with ARPACK-ng')
+
     depends_on('blas')
     depends_on('gsl')
     depends_on('lapack')
     depends_on('libxc')
     depends_on('mpi')
     depends_on('fftw+mpi')
+    depends_on('metis@5:', when='+metis')
+    depends_on('parmetis', when='+parmetis')
+    depends_on('scalapack', when='+scalapack')
+    depends_on('netcdf-fortran', when='+netcdf')
+    depends_on('arpack-ng', when='+arpack-ng')
 
     # optional dependencies:
-    # TODO: scalapack, metis, parmetis, netcdf, etsf-io, sparskit, arpack,
+    # TODO: parmetis, etsf-io, sparskit,
     # feast, libfm, pfft, isf, pnfft
 
     def install(self, spec, prefix):
+        arpack = find_libraries(['libarpack'], root=spec[
+                                'arpack-ng'].prefix.lib, shared=True)
         lapack = spec['lapack'].lapack_libs
         blas = spec['blas'].blas_libs
         args = []
@@ -58,17 +83,37 @@ class Octopus(Package):
             'CC=%s' % spec['mpi'].mpicc,
             'FC=%s' % spec['mpi'].mpifc,
             '--enable-mpi',
-            '--with-fft-lib=-L%s -lfftw3' % spec['fftw'].prefix.lib
-            # --with-blacs=${prefix}/lib/libscalapack.dylib
-            # --with-netcdf-prefix=netcdf-fortran
+            '--with-fft-lib=-L%s -lfftw3' % spec['fftw'].prefix.lib,
+        ])
+        if '+metis' in spec:
+            args.extend([
+                '--with-metis-prefix=%s' % spec['metis'].prefix,
+            ])
+        if '+parmetis' in spec:
+            args.extend([
+                '--with-parmetis-prefix=%s' % spec['parmetis'].prefix,
+            ])
+        if '+netcdf' in spec:
+            args.extend([
+                '--with-netcdf-prefix=%s' % spec['netcdf-fortran'].prefix,
+                '--with-netcdf-include=%s' % 
+                spec['netcdf-fortran'].prefix.include,
+            ])
+        if '+arpack-ng' in spec:
+            args.extend([
+                '--with-arpack={0}'.format(arpack.joined()), 
+            ])
+        if '+scalapack' in spec:
+            args.extend([
+                '--with-blacs=%s' % spec['scalapack'].scalapack_libs,
+                '--with-scalapack=%s' % spec['scalapack'].scalapack_libs,
+            ])
             # --with-etsf-io-prefix=
             # --with-sparskit=${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-parmetis-prefix=${prefix}
             # --with-berkeleygw-prefix=${prefix}
-        ])
 
         # When preprocessor expands macros (i.e. CFLAGS) defined as quoted
         # strings the result may be > 132 chars and is terminated.