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Quantum ESPRESSO: HDF5 update (#10607)

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* QE hdf5 is now a multi-valued variant. Update conflicts accordingly.

* Update dependencies for hdf5 multi-valued variant. Bug fix:  high-level hdf5 library needs to be a hard dependecy.

* Support for HDF5 serial interface. Note that this is not supported in QE autoconf, but will be fixed in the next official release.
This commit is contained in:
Nichols A. Romero 2019-02-19 10:07:27 -06:00 committed by Massimiliano Culpo
parent efc3406900
commit 7dd5bdcfa4
1 changed files with 26 additions and 11 deletions
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37
var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -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 @@ def install(self, spec, prefix):
'--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')