diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/abinit/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/abinit/package.py | 19 |
1 files changed, 18 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/abinit/package.py b/var/spack/repos/builtin/packages/abinit/package.py index 6f07ffee81..4378c28213 100644 --- a/var/spack/repos/builtin/packages/abinit/package.py +++ b/var/spack/repos/builtin/packages/abinit/package.py @@ -56,6 +56,9 @@ class Abinit(AutotoolsPackage): variant('hdf5', default=False, description='Enables HDF5+Netcdf4 with MPI. WARNING: experimental') + variant('wannier90', default=False, + description='Enables the Wannier90 library') + # Add dependencies # currently one cannot forward options to virtual packages, see #1712. # depends_on('blas', when='~openmp') @@ -84,6 +87,8 @@ class Abinit(AutotoolsPackage): # Cannot ask for +scalapack if it does not depend on MPI conflicts('+scalapack', when='~mpi') + depends_on("wannier90+shared", when='+wannier90') + # Elpa is a substitute for scalapack and needs mpi # conflicts('+elpa', when='~mpi') # conflicts('+elpa', when='+scalapack') @@ -95,12 +100,25 @@ class Abinit(AutotoolsPackage): options = [] oapp = options.append + if '+wannier90' in spec: + oapp('--with-wannier90-libs=-L{0}' + .format(spec['wannier90'].prefix.lib + ' -lwannier -lm')) + oapp('--with-wannier90-incs=-I{0}' + .format(spec['wannier90'].prefix.modules)) + oapp('--with-wannier90-bins={0}' + .format(spec['wannier90'].prefix.bin)) + oapp('--enable-connectors') + oapp('--with-dft-flavor=wannier90') + if '+mpi' in spec: # MPI version: # let the configure script auto-detect MPI support from mpi_prefix oapp('--with-mpi-prefix={0}'.format(spec['mpi'].prefix)) oapp('--enable-mpi=yes') oapp('--enable-mpi-io=yes') + oapp('MPIFC={0}/mpifc'.format(spec['mpi'].prefix.bin)) + if '~wannier90' in spec: + oapp('--with-dft-flavor=atompaw+libxc') # Activate OpenMP in Abinit Fortran code. if '+openmp' in spec: @@ -129,7 +147,6 @@ class Abinit(AutotoolsPackage): '--with-fft-incs=-I%s' % spec['fftw'].prefix.include, '--with-fft-libs=-L%s %s' % (spec['fftw'].prefix.lib, fftlibs), ]) - oapp('--with-dft-flavor=atompaw+libxc') # LibXC library libxc = spec['libxc:fortran'] |