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| author | Ye Luo <yeluo@anl.gov> | 2022-06-06 08:47:10 -0500 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2022-06-06 15:47:10 +0200 |
| commit | 15d4262b9bf4629768301c7b8cb55bce28cab82d (patch) | |
| tree | 7c8765555584dbd25dcc90dda51996668bd516f8 /var | |
| parent | 7116fb1b7072f522d6f76c51b4490a897bf01fe3 (diff) | |
| download | spack-15d4262b9bf4629768301c7b8cb55bce28cab82d.tar.gz spack-15d4262b9bf4629768301c7b8cb55bce28cab82d.tar.bz2 spack-15d4262b9bf4629768301c7b8cb55bce28cab82d.tar.xz spack-15d4262b9bf4629768301c7b8cb55bce28cab82d.zip | |
quantum-espresso: no need of patch and hdf5 is optional for pw2qmcpack (#30884)
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 14 |
1 files changed, 12 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index 8177fd157d..998836dc8e 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -103,7 +103,7 @@ class QuantumEspresso(CMakePackage): # 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='none', description='Builds with HDF5 support', + 'hdf5', default='none', description='Orbital and density data I/O with HDF5', values=('parallel', 'serial', 'none'), multi=False ) @@ -155,9 +155,18 @@ class QuantumEspresso(CMakePackage): 'supported with parallel HDF5' ) conflicts( - 'hdf5=none', + '@:7.0 hdf5=none', msg='QE-to-QMCPACK wave function converter requires HDF5' ) + # QE > 7.0, the converter for QMCPACK can be built without hdf5 enabled in QE. + # The converter for QMCPACK itself still needs hdf5 library + with when('@7.0.1:'): + # when QE doesn't use hdf5 library, the converter plugin still needs it + depends_on('hdf5@1.8.16:+hl~mpi', when='hdf5=none') + conflicts( + '~cmake', + msg='QE-to-QMCPACK wave function converter requires cmake' + ) # Enables building Electron-phonon Wannier 'epw.x' executable # http://epw.org.uk/Main/About @@ -227,6 +236,7 @@ class QuantumEspresso(CMakePackage): conflicts('@6.5:', when='+environ', msg='6.4.x is the latest QE series supported by Environ') + # No patch needed for QMCPACK converter beyond 7.0 # 7.0 patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/v3.13.0/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-7.0.diff' patch_checksum = 'ef60641d8b953b4ba21d9c662b172611305bb63786996ad6e81e7609891677ff' |