diff options
| author | Nichols A. Romero <naromero77@users.noreply.github.com> | 2020-05-13 12:41:16 -0500 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-05-13 12:41:16 -0500 |
| commit | fa57f1da2991e4205c4ece0ef7754a2c4ffe50dd (patch) | |
| tree | 16c045bd3afe995a9618933cda2aa1684c2d68f0 | |
| parent | 043d50754052a7dca68ebd92160927859627563a (diff) | |
| download | spack-fa57f1da2991e4205c4ece0ef7754a2c4ffe50dd.tar.gz spack-fa57f1da2991e4205c4ece0ef7754a2c4ffe50dd.tar.bz2 spack-fa57f1da2991e4205c4ece0ef7754a2c4ffe50dd.tar.xz spack-fa57f1da2991e4205c4ece0ef7754a2c4ffe50dd.zip | |
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.py | 13 |
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( |