diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/plumed/package.py | 48 |
1 files changed, 43 insertions, 5 deletions
diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index b670b4c2b8..79632abf38 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -45,10 +45,20 @@ class Plumed(Package): version('2.2.3', 'a6e3863e40aac07eb8cf739cbd14ecf8') + # 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 @@ class Plumed(Package): # 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 intel-mpi package then + # the following additional argument is required to allow it to + # build. + if spec.satisfies('^intel-mpi'): + 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') |