diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/gromacs/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 33 |
1 files changed, 21 insertions, 12 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index 55eacc8d38..607927fe8b 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -22,19 +22,21 @@ # 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 Gromacs(Package): - """ - GROMACS (GROningen MAchine for Chemical Simulations) is a molecular dynamics package primarily designed for - simulations of proteins, lipids and nucleic acids. It was originally developed in the Biophysical Chemistry - department of University of Groningen, and is now maintained by contributors in universities and research centers - across the world. - - GROMACS is one of the fastest and most popular software packages available and can run on CPUs as well as GPUs. - It is free, open source released under the GNU General Public License. Starting from version 4.6, GROMACS is - released under the GNU Lesser General Public License. + """GROMACS (GROningen MAchine for Chemical Simulations) is a molecular + dynamics package primarily designed for simulations of proteins, lipids + and nucleic acids. It was originally developed in the Biophysical + Chemistry department of University of Groningen, and is now maintained + by contributors in universities and research centers across the world. + + GROMACS is one of the fastest and most popular software packages + available and can run on CPUs as well as GPUs. It is free, open source + released under the GNU General Public License. Starting from version 4.6, + GROMACS is released under the GNU Lesser General Public License. """ homepage = 'http://www.gromacs.org' @@ -43,17 +45,24 @@ class Gromacs(Package): version('5.1.2', '614d0be372f1a6f1f36382b7a6fcab98') variant('mpi', default=True, description='Activate MPI support') - variant('shared', default=True, description='Enables the build of shared libraries') + variant('shared', default=True, + description='Enables the build of shared libraries') variant('debug', default=False, description='Enables debug mode') - variant('double', default=False, description='Produces a double precision version of the executables') + variant('double', default=False, description='Produces a double precision version of the executables') # NOQA: ignore=E501 + variant('plumed', default=False, description='Enable PLUMED support') depends_on('mpi', when='+mpi') - + depends_on('plumed+mpi', when='+plumed+mpi') + depends_on('plumed~mpi', when='+plumed~mpi') depends_on('fftw') depends_on('cmake', type='build') # TODO : add GPU support + def patch(self): + if '+plumed' in self.spec: + self.spec['plumed'].package.apply_patch(self) + def install(self, spec, prefix): options = [] |