cp2k : added dependencies (#1724)

* wannier90 : added package (#24)

* wannier90 : added package

* cp2k : added dependency on wannier90

* elpa : updated package, added cp2k dependency (#26)

Conflicts:
	var/spack/repos/builtin/packages/elpa/package.py

var/spack/repos/builtin/packages/cp2k/package.py

@@ -53,13 +53,13 @@ class Cp2k(Package):
     depends_on('plumed+shared+mpi', when='+plumed+mpi')
     depends_on('plumed+shared~mpi', when='+plumed~mpi')
     depends_on('pexsi', when='+mpi')
+    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 elpa
     # TODO : add dependency on CUDA
     # TODO : add dependency on QUIP
-    # TODO : add dependency on libwannier90
 
     parallel = False
 
@@ -109,7 +109,8 @@ def install(self, spec, prefix):
                 # Add required macro
                 cppflags.extend(['-D__PLUMED2'])
                 libs.extend([
-                    join_path(self.spec['plumed'].prefix.lib, 'libplumed.so')
+                    join_path(self.spec['plumed'].prefix.lib,
+                              'libplumed.{0}'.format(dso_suffix))
                 ])
 
             mkf.write('CC = {0.compiler.cc}\n'.format(self))
@@ -143,15 +144,26 @@ def install(self, spec, prefix):
             if '+mpi' in self.spec:
                 cppflags.extend([
                     '-D__parallel',
+                    '-D__WANNIER90',
+                    '-D__ELPA3',
                     '-D__SCALAPACK'
                 ])
                 fcflags.extend([
+                    '-I' + join_path(
+                        spec['elpa'].prefix,
+                        'include',
+                        'elpa-{0}'.format(str(spec['elpa'].version)),
+                        'modules'
+                    ),
                     '-I' + join_path(spec['pexsi'].prefix, 'fortran')
                 ])
                 ldflags.extend([
                     '-L' + spec['scalapack'].prefix.lib
                 ])
                 libs.extend([
+                    join_path(spec['elpa'].prefix.lib,
+                              'libelpa.{0}'.format(dso_suffix)),
+                    join_path(spec['wannier90'].prefix.lib, 'libwannier.a'),
                     join_path(spec['pexsi'].prefix.lib, 'libpexsi.a'),
                     join_path(spec['superlu-dist'].prefix.lib,
                               'libsuperlu_dist.a'),
@@ -173,7 +185,8 @@ def install(self, spec, prefix):
                 '-L' + spec['blas'].prefix.lib
             ])
             libs.extend([
-                join_path(spec['fftw'].prefix.lib, 'libfftw3.so'),
+                join_path(spec['fftw'].prefix.lib,
+                          'libfftw3.{0}'.format(dso_suffix)),
                 spec['lapack'].lapack_shared_lib,
                 spec['blas'].blas_shared_lib
             ])

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

@@ -34,8 +34,16 @@ class Elpa(Package):
     homepage = 'http://elpa.mpcdf.mpg.de/'
     url = 'http://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz'
 
-    version('2015.11.001', 'de0f35b7ee7c971fd0dca35c900b87e6',
+    version(
-            url='http://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz')
+        '2016.05.003',
+        '88a9f3f3bfb63e16509dd1be089dcf2c',
+        url='http://elpa.mpcdf.mpg.de/html/Releases/2016.05.003/elpa-2016.05.003.tar.gz'
+    )
+    version(
+        '2015.11.001',
+        'de0f35b7ee7c971fd0dca35c900b87e6',
+        url='http://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz'
+    )
 
     variant('openmp', default=False, description='Activates OpenMP support')
 
@@ -46,7 +54,12 @@ class Elpa(Package):
 
     def install(self, spec, prefix):
 
-        options = ["--prefix=%s" % prefix]
+        options = [
+            'CC={0}'.format(self.spec['mpi'].mpicc),
+            'FC={0}'.format(self.spec['mpi'].mpifc),
+            'CXX={0}'.format(self.spec['mpi'].mpicxx),
+            '--prefix={0}'.format(self.prefix)
+        ]
 
         if '+openmp' in spec:
             options.append("--enable-openmp")

var/spack/repos/builtin/packages/wannier90/make.sys

@@ -0,0 +1,7 @@
+F90 = @F90
+COMMS=mpi
+MPIF90=@MPIF90
+FCOPTS=-O2 -fpic
+LDOPTS=-O2 -fpic
+
+LIBS = @LIBS

var/spack/repos/builtin/packages/wannier90/package.py

@@ -0,0 +1,117 @@
+##############################################################################
+# 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
+##############################################################################
+import inspect
+import os.path
+import shutil
+
+from spack import *
+
+
+class Wannier90(Package):
+    """Wannier90 calculates maximally-localised Wannier functions (MLWFs).
+
+    Wannier90 is released under the GNU General Public License.
+    """
+    homepage = 'http://wannier.org'
+    url = 'http://wannier.org/code/wannier90-2.0.1.tar.gz'
+
+    version('2.0.1', '4edd742506eaba93317249d33261fb22')
+
+    depends_on('mpi')
+    depends_on('lapack')
+    depends_on('blas')
+
+    parallel = False
+
+    def install(self, spec, prefix):
+
+        substitutions = {
+            '@F90': spack_fc,
+            '@MPIF90': self.spec['mpi'].mpifc,
+            '@LIBS': ' '.join([
+                self.spec['lapack'].lapack_shared_lib,
+                self.spec['lapack'].blas_shared_lib
+            ])
+        }
+        #######
+        # TODO : this part is replicated in PEXSI
+        # TODO : and may be a common pattern for Editable Makefiles
+        # TODO : see #1186
+        template = join_path(
+            os.path.dirname(inspect.getmodule(self).__file__),
+            'make.sys'
+        )
+        makefile = join_path(
+            self.stage.source_path,
+            'make.sys'
+        )
+
+        shutil.copy(template, makefile)
+        for key, value in substitutions.items():
+            filter_file(key, value, makefile)
+        ######
+
+        make('wannier')
+        mkdirp(self.prefix.bin)
+        install(
+            join_path(self.stage.source_path, 'wannier90.x'),
+            join_path(self.prefix.bin, 'wannier90.x')
+        )
+
+        make('post')
+        install(
+            join_path(self.stage.source_path, 'postw90.x'),
+            join_path(self.prefix.bin, 'postw90.x')
+        )
+
+        make('lib')
+        mkdirp(self.prefix.lib)
+        install(
+            join_path(self.stage.source_path, 'libwannier.a'),
+            join_path(self.prefix.lib, 'libwannier.a')
+        )
+
+        make('w90chk2chk')
+        install(
+            join_path(self.stage.source_path, 'w90chk2chk.x'),
+            join_path(self.prefix.bin, 'w90chk2chk.x')
+        )
+
+        make('w90vdw')
+        install(
+            join_path(self.stage.source_path, 'utility', 'w90vdw', 'w90vdw.x'),
+            join_path(self.prefix.bin, 'w90vdw.x')
+        )
+
+        make('w90pov')
+        install(
+            join_path(self.stage.source_path, 'utility', 'w90pov', 'w90pov'),
+            join_path(self.prefix.bin, 'w90pov')
+        )
+
+        install_tree(
+            join_path(self.stage.source_path, 'pseudo'),
+            join_path(self.prefix.bin, 'pseudo')
+        )