diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 37 |
1 files changed, 26 insertions, 11 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index c1e5d2e98d..c8b442ffb3 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -37,7 +37,10 @@ class QuantumEspresso(Package): # Support for HDF5 has been added starting in version 6.1.0 and is # still experimental, therefore we default to False for the variant - variant('hdf5', default=False, description='Builds with HDF5 support') + variant( + 'hdf5', default='none', description='Builds with HDF5 support', + values=('parallel', 'serial', 'none'), multi=False + ) # Dependencies depends_on('blas') @@ -48,7 +51,8 @@ class QuantumEspresso(Package): depends_on('elpa+openmp', when='+elpa+openmp') depends_on('elpa~openmp', when='+elpa~openmp') # Versions of HDF5 prior to 1.8.16 lead to QE runtime errors - depends_on('hdf5@1.8.16:+fortran', when='+hdf5') + depends_on('hdf5@1.8.16:+fortran+hl+mpi', when='hdf5=parallel') + depends_on('hdf5@1.8.16:+fortran+hl~mpi', when='hdf5=serial') patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.004') patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.003') @@ -73,13 +77,15 @@ class QuantumEspresso(Package): msg='elpa is a parallel library and needs MPI support' ) - # HDF5 support introduced in 6.1 but requires MPI, develop - # branch and future releases will support serial HDF5 - conflicts('+hdf5', when='@:6.0.0') + # HDF5 support introduced in 6.1 + hdf5_warning = 'HDF5 support only in QE 6.1 and later' + conflicts('hdf5=parallel', when='@:6.0', msg=hdf5_warning) + conflicts('hdf5=serial', when='@:6.0', msg=hdf5_warning) + conflicts( - '+hdf5', - when='~mpi@6.1.0:6.3', - msg='HDF5 support only available with MPI for QE 6.1:6.3' + 'hdf5=parallel', + when='~mpi', + msg='parallel HDF5 requires MPI support' ) # Elpa is formally supported by @:5.4.0, but QE configure searches @@ -188,26 +194,35 @@ class QuantumEspresso(Package): '--with-elpa-lib={0}'.format(elpa.libs[0]) ]) - if '+hdf5' in spec: + if self.spec.variants['hdf5'].value != 'none': options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix)) configure(*options) - # Apparently the build system of QE is so broken that: + # Apparently the build system of QE is so broken that + # make_inc needs to be modified manually: # # 1. The variable reported on stdout as HDF5_LIBS is actually # called HDF5_LIB (singular) # 2. The link flags omit a few `-L` from the line, and this # causes the linker to break + # 3. Serial HDF5 case is supported both with and without MPI. # # Below we try to match the entire HDF5_LIB line and substitute # with the list of libraries that needs to be linked. - if '+hdf5' in spec: + if self.spec.variants['hdf5'].value != 'none': make_inc = join_path(self.stage.source_path, 'make.inc') hdf5_libs = ' '.join(spec['hdf5:hl,fortran'].libs) filter_file(r'HDF5_LIB([\s]*)=([\s\w\-\/.,]*)', 'HDF5_LIB = {0}'.format(hdf5_libs), make_inc) + if self.spec.variants['hdf5'].value == 'serial': + # Note that there is a benign side effect with this filter + # file statement. It replaces an instance of MANUAL_DFLAGS + # that is a comment in make.inc. + filter_file(r'MANUAL_DFLAGS([\s]*)=([\s]*)', + 'MANUAL_DFLAGS = -D__HDF5_SERIAL', + make_inc) make('all') |