zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

QE Update Oct 2019 (#13406)

Browse Source 
* This filter_file was difficult to maintain and is no longer needed.

* Clarify lack of support for HDF5 in serial QE.

* Update QE and HDF5 conflicts based on user feedback.
This commit is contained in:
Nichols A. Romero 2019-10-27 22:27:55 -05:00 committed by Adam J. Stewart
parent 7b86251bef
commit c11c3f2710
1 changed files with 18 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

49
var/spack/repos/builtin/packages/quantum-espresso/package.py
View File

@ -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 @@ def install(self, spec, prefix):
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: