summaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorbecker33 <becker33@llnl.gov>2016-08-03 08:36:31 -0700
committerGitHub <noreply@github.com>2016-08-03 08:36:31 -0700
commitb9195b415a92d5ba2213e27f4d8693e82fe2fc3d (patch)
tree670caa51b2c532e88b2cdf7402c5345fcec2c880
parent48997cffa1360d70af0639e48ca6066a9111e442 (diff)
parent2f1c000f6231b7dbba899bf6e99b4535eba6a6a8 (diff)
downloadspack-b9195b415a92d5ba2213e27f4d8693e82fe2fc3d.tar.gz
spack-b9195b415a92d5ba2213e27f4d8693e82fe2fc3d.tar.bz2
spack-b9195b415a92d5ba2213e27f4d8693e82fe2fc3d.tar.xz
spack-b9195b415a92d5ba2213e27f4d8693e82fe2fc3d.zip
Merge pull request #1420 from epfl-scitas/packages/plumed
plumed : added package
-rw-r--r--var/spack/repos/builtin/packages/plumed/package.py84
1 files changed, 84 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py
new file mode 100644
index 0000000000..32571455eb
--- /dev/null
+++ b/var/spack/repos/builtin/packages/plumed/package.py
@@ -0,0 +1,84 @@
+##############################################################################
+# 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 Plumed(Package):
+ """PLUMED is an open source library for free energy calculations in
+ molecular systems which works together with some of the most popular
+ molecular dynamics engines.
+
+ Free energy calculations can be performed as a function of many order
+ parameters with a particular focus on biological problems, using state
+ of the art methods such as metadynamics, umbrella sampling and
+ Jarzynski-equation based steered MD.
+
+ The software, written in C++, can be easily interfaced with both fortran
+ and C/C++ codes.
+ """
+ homepage = 'http://www.plumed.org/'
+ url = 'https://github.com/plumed/plumed2/archive/v2.2.3.tar.gz'
+
+ version('2.2.3', 'a6e3863e40aac07eb8cf739cbd14ecf8')
+
+ variant('shared', default=True, description='Builds shared libraries')
+ variant('mpi', default=True, description='Activates MPI support')
+ variant('gsl', default=True, description='Activates GSL support')
+
+ depends_on('zlib')
+ depends_on('blas')
+ depends_on('lapack')
+
+ depends_on('mpi', when='+mpi')
+ depends_on('gsl', when='+gsl')
+
+ def setup_dependent_package(self, module, ext_spec):
+ # Make plumed visible from dependent packages
+ module.plumed = Executable(join_path(self.spec.prefix.bin, 'plumed'))
+
+ def install(self, spec, prefix):
+ # From plumed docs :
+ # Also consider that this is different with respect to what some other
+ # configure script does in that variables such as MPICXX are
+ # completely ignored here. In case you work on a machine where CXX is
+ # set to a serial compiler and MPICXX to a MPI compiler, to compile
+ # with MPI you should use:
+ #
+ # > ./configure CXX="$MPICXX"
+ configure_opts = [
+ 'CXX={0}'.format(spec['mpi'].mpicxx)
+ ] if '+mpi' in self.spec else []
+
+ configure_opts.extend([
+ '--prefix={0}'.format(prefix),
+ '--enable-shared={0}'.format('yes' if '+shared' in spec else 'no'), # NOQA: ignore=E501
+ '--enable-mpi={0}'.format('yes' if '+mpi' in spec else 'no'),
+ '--enable-gsl={0}'.format('yes' if '+gsl' in spec else 'no')
+ ])
+
+ configure(*configure_opts)
+ make()
+ make('install')