diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 49 |
1 files changed, 18 insertions, 31 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index 2c68a6fbf5..ea43a61731 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -86,10 +86,22 @@ class QuantumEspresso(Package): msg='elpa is a parallel library and needs MPI support' ) - # 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) + # HDF5 support introduced in 6.1.0, but the configure had some limitations. + # In recent tests (Oct 2019), GCC and Intel work with the HDF5 Spack + # package for the default variant. This is only for hdf5=parallel variant. + # Support, for hdf5=serial was introduced later with some limitation. See + # the last conflict. + conflicts( + 'hdf5=parallel', + when='@:6.0', + msg='parallel HDF5 support only in QE 6.1.0 and later' + ) + + conflicts( + 'hdf5=serial', + when='@:6.4.0', + msg='serial HDF5 support only in QE 6.4.1 and later' + ) conflicts( 'hdf5=parallel', @@ -99,8 +111,8 @@ class QuantumEspresso(Package): conflicts( 'hdf5=serial', - when='~mpi @6.1:6.3', - msg='serial HDF5 in serial QE only works in develop version' + when='~mpi', + msg='serial HDF5 detection with serial QE is broken' ) # Elpa is formally supported by @:5.4.0, but QE configure searches @@ -236,31 +248,6 @@ class QuantumEspresso(Package): configure(*options) - # 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 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 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) - if '+epw' in spec: make('all', 'epw') else: |