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QE Update May 2020 (#16627)

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* Clarify comments about QMCPACK-to-QE converter.

* Allow hdf5=serial with QE 6.4.1 + qmcpack, but apply filter_file.

* Ammend comments about the use of the filter_file.
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Nichols A. Romero 2020-05-13 12:41:16 -05:00 committed by GitHub
parent 043d507540
commit fa57f1da29
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1 changed files with 8 additions and 5 deletions
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13
var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -128,8 +128,8 @@ class QuantumEspresso(Package):
# folder QE expects as a link, we issue a conflict here. # folder QE expects as a link, we issue a conflict here.
conflicts('+elpa', when='@:5.4.0') conflicts('+elpa', when='@:5.4.0')
# Some QMCPACK converters only without internal patches. HDF5 # Some QMCPACK converters are incompatible with upstream patches.
# is a hard requirement. Need to do two HDF5 cases explicitly # HDF5 is a hard requirement. Need to do two HDF5 cases explicitly
# since Spack lacks support for expressing NOT operation. # since Spack lacks support for expressing NOT operation.
conflicts( conflicts(
'@6.4+patch', '@6.4+patch',
@ -138,7 +138,7 @@ class QuantumEspresso(Package):
'deactivatation of upstream patches' 'deactivatation of upstream patches'
) )
conflicts( conflicts(
'hdf5=serial', '@6.3:6.4.0 hdf5=serial',
when='+qmcpack', when='+qmcpack',
msg='QE-to-QMCPACK wave function converter only ' msg='QE-to-QMCPACK wave function converter only '
'supported with parallel HDF5' 'supported with parallel HDF5'
@ -330,9 +330,12 @@ def install(self, spec, prefix):
configure(*options) configure(*options)
# Filter file must be applied after configure executes # Filter file must be applied after configure executes
# QE 6.4.0 to QE 6.4 have `-L` missing in front of zlib library # QE 6.1.0 to QE 6.4 have `-L` missing in front of zlib library
# This issue is backported through an internal patch in 6.4.1, but
# can't be applied to the '+qmcpack' variant
if spec.variants['hdf5'].value != 'none': if spec.variants['hdf5'].value != 'none':
if spec.satisfies('@6.1.0:6.4.0'): if (spec.satisfies('@6.1.0:6.4.0') or
(spec.satisfies('@6.4.1') and '+qmcpack' in spec)):
make_inc = join_path(self.stage.source_path, 'make.inc') make_inc = join_path(self.stage.source_path, 'make.inc')
zlib_libs = spec['zlib'].prefix.lib + ' -lz' zlib_libs = spec['zlib'].prefix.lib + ' -lz'
filter_file( filter_file(