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authorNichols A. Romero <naromero77@users.noreply.github.com>2020-05-13 12:41:16 -0500
committerGitHub <noreply@github.com>2020-05-13 12:41:16 -0500
commitfa57f1da2991e4205c4ece0ef7754a2c4ffe50dd (patch)
tree16c045bd3afe995a9618933cda2aa1684c2d68f0
parent043d50754052a7dca68ebd92160927859627563a (diff)
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QE Update May 2020 (#16627)
* 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.
-rw-r--r--var/spack/repos/builtin/packages/quantum-espresso/package.py13
1 files changed, 8 insertions, 5 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index 59f5c33f3d..3c8b2c9d02 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -128,8 +128,8 @@ class QuantumEspresso(Package):
# folder QE expects as a link, we issue a conflict here.
conflicts('+elpa', when='@:5.4.0')
- # Some QMCPACK converters only without internal patches. HDF5
- # is a hard requirement. Need to do two HDF5 cases explicitly
+ # Some QMCPACK converters are incompatible with upstream patches.
+ # HDF5 is a hard requirement. Need to do two HDF5 cases explicitly
# since Spack lacks support for expressing NOT operation.
conflicts(
'@6.4+patch',
@@ -138,7 +138,7 @@ class QuantumEspresso(Package):
'deactivatation of upstream patches'
)
conflicts(
- 'hdf5=serial',
+ '@6.3:6.4.0 hdf5=serial',
when='+qmcpack',
msg='QE-to-QMCPACK wave function converter only '
'supported with parallel HDF5'
@@ -330,9 +330,12 @@ class QuantumEspresso(Package):
configure(*options)
# 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.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')
zlib_libs = spec['zlib'].prefix.lib + ' -lz'
filter_file(