diff --git a/etc/spack/packages.yaml b/etc/spack/packages.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..abdd888351d1c2fb4d3c48619ba85a3c5bbe4d05
--- /dev/null
+++ b/etc/spack/packages.yaml
@@ -0,0 +1,8 @@
+packages:
+ intelmpi:
+ paths:
+ intelmpi@4.1.0%gcc@4.4.7 arch=linux-x86_64: /software/compilers/intel/13.0/impi/4.1.0.024/intel64
+ buildable: False
+# all:
+# providers:
+# mpi: [intelmpi]
diff --git a/var/spack/repos/builtin/packages/intelmpi/package.py b/var/spack/repos/builtin/packages/intelmpi/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..5a0382a39234002e3ce8c2c4da7b5a374a8e3597
--- /dev/null
+++ b/var/spack/repos/builtin/packages/intelmpi/package.py
@@ -0,0 +1,51 @@
+##############################################################################
+# 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 Intelmpi(Package):
+ """Intel MPI"""
+
+ homepage = "http://www.example.com"
+ url = "https://software.intel.com/en-us/intel-mpi-library"
+
+ version('4.1.0')
+
+ # Provides a virtual dependency 'mpi'
+ provides('mpi')
+
+ def setup_dependent_environment(self, spack_env, run_env, dependent_spec):
+ spack_env.set('MPICC', join_path(self.prefix.bin, 'mpicc'))
+ spack_env.set('MPICXX', join_path(self.prefix.bin, 'mpicxx'))
+ spack_env.set('MPIF77', join_path(self.prefix.bin, 'mpif77'))
+ spack_env.set('MPIF90', join_path(self.prefix.bin, 'mpif90'))
+ # NOTE: Need to find a better way of setting this compiler argument
+ # which is only required when building packages with intelmpi.
+ spack_env.set('CXXFLAGS', '-DMPICH_IGNORE_CXX_SEEK')
+
+ def setup_dependent_package(self, module, dep_spec):
+ self.spec.mpicc = join_path(self.prefix.bin, 'mpicc')
+ self.spec.mpicxx = join_path(self.prefix.bin, 'mpicxx')
+ self.spec.mpifc = join_path(self.prefix.bin, 'mpif90')
+ self.spec.mpif77 = join_path(self.prefix.bin, 'mpif77')
diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py
index b670b4c2b8a633c9814984ece80d928d84218e61..8a0e63146338e611fa879da3593cb71f4a63c9a5 100644
--- a/var/spack/repos/builtin/packages/plumed/package.py
+++ b/var/spack/repos/builtin/packages/plumed/package.py
@@ -41,14 +41,24 @@ class Plumed(Package):
and C/C++ codes.
"""
homepage = 'http://www.plumed.org/'
- url = 'https://github.com/plumed/plumed2/archive/v2.2.3.tar.gz'
+ url = 'https://github.com/plumed/plumed2'
- version('2.2.3', 'a6e3863e40aac07eb8cf739cbd14ecf8')
+ version('2.2.3', git="https://github.com/plumed/plumed2.git", tag='v2.2.3')
+ # Variants. PLUMED by default builds a number of optional modules.
+ # The ones listed here are not built by default for various reasons,
+ # such as stability, lack of testing, or lack of demand.
+ variant('crystallization', default=False,
+ description='Build support for optional crystallization module.')
+ variant('imd', default=False,
+ description='Build support for optional imd module.')
+ variant('manyrestraints', default=False,
+ description='Build support for optional manyrestraints module.')
variant('shared', default=True, description='Builds shared libraries')
variant('mpi', default=True, description='Activates MPI support')
variant('gsl', default=True, description='Activates GSL support')
+ # Dependencies. LAPACK and BLAS are recommended but not essential.
depends_on('zlib')
depends_on('blas')
depends_on('lapack')
@@ -96,17 +106,45 @@ def install(self, spec, prefix):
# with MPI you should use:
#
# > ./configure CXX="$MPICXX"
- configure_opts = [
- 'CXX={0}'.format(spec['mpi'].mpicxx)
- ] if '+mpi' in self.spec else []
+ configure_opts = ['--prefix=' + prefix]
+ # If using MPI then ensure the correct compiler wrapper is used.
+ if '+mpi' in spec:
+ configure_opts.extend([
+ '--enable-mpi',
+ 'CXX={0}'.format(spec['mpi'].mpicxx)
+ ])
+
+ # If the MPI dependency is provided by the intelmpi package then
+ # the following additional argument is required to allow it to
+ # build.
+ if spec.satisfies('^intelmpi'):
+ configure_opts.extend([
+ 'STATIC_LIBS=-mt_mpi'
+ ])
+
+ # Additional arguments
configure_opts.extend([
- '--prefix={0}'.format(prefix),
'--enable-shared={0}'.format('yes' if '+shared' in spec else 'no'),
- '--enable-mpi={0}'.format('yes' if '+mpi' in spec else 'no'),
'--enable-gsl={0}'.format('yes' if '+gsl' in spec else 'no')
])
+ # Construct list of optional modules
+ module_opts = []
+ module_opts.extend([
+ '+crystallization' if (
+ '+crystallization' in spec) else '-crystallization',
+ '+imd' if '+imd' in spec else '-imd',
+ '+manyrestraints' if (
+ '+manyrestraints' in spec) else '-manyrestraints'
+ ])
+
+ # If we have specified any optional modules then add the argument to
+ # enable or disable them.
+ if module_opts:
+ configure_opts.extend([
+ '--enable-modules={0}'.format("".join(module_opts))])
+
configure(*configure_opts)
make()
make('install')