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| author | Nichols A. Romero <naromero77@users.noreply.github.com> | 2019-05-18 22:57:52 -0500 |
|---|---|---|
| committer | Adam J. Stewart <ajstewart426@gmail.com> | 2019-05-18 22:57:52 -0500 |
| commit | 6ba6c84de54e6f1d1cf3e7a7869346f97f0b5e85 (patch) | |
| tree | 3c91de71ce442049e000a067ca71f3ae00191ba2 /var | |
| parent | 517212b8a32a172454e8dc062c32592c3c17f93e (diff) | |
| download | spack-6ba6c84de54e6f1d1cf3e7a7869346f97f0b5e85.tar.gz spack-6ba6c84de54e6f1d1cf3e7a7869346f97f0b5e85.tar.bz2 spack-6ba6c84de54e6f1d1cf3e7a7869346f97f0b5e85.tar.xz spack-6ba6c84de54e6f1d1cf3e7a7869346f97f0b5e85.zip | |
QMCPACK Update May 2019 (#11492)
* Add QMCPACK 3.7.0
* SOA is now the default.
* Add QMCPACK converter based on QE 6.4
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/qmcpack/package.py | 15 |
1 files changed, 8 insertions, 7 deletions
diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py index 2a9f30cc23..65aab6c421 100644 --- a/var/spack/repos/builtin/packages/qmcpack/package.py +++ b/var/spack/repos/builtin/packages/qmcpack/package.py @@ -22,6 +22,7 @@ class Qmcpack(CMakePackage, CudaPackage): # can occasionally change. # NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack. version('develop') + version('3.7.0', tag='v3.7.0') version('3.6.0', tag='v3.6.0') version('3.5.0', tag='v3.5.0') version('3.4.0', tag='v3.4.0') @@ -39,7 +40,7 @@ class Qmcpack(CMakePackage, CudaPackage): variant('mixed', default=False, description='Build the mixed precision (mixture of single and ' 'double precision) version for gpu and cpu') - variant('soa', default=False, + variant('soa', default=True, description='Build with Structure-of-Array instead of ' 'Array-of-Structure code. Only for CPU code' 'and only in mixed precision') @@ -50,7 +51,7 @@ class Qmcpack(CMakePackage, CudaPackage): variant('gui', default=False, description='Install with Matplotlib (long installation time)') variant('qe', default=True, - description='Install with patched Quantum Espresso 6.3.0') + description='Install with patched Quantum Espresso 6.4.0') # cuda variant implies mixed precision variant by default, but there is # no way to express this in variant syntax, need something like @@ -140,16 +141,16 @@ class Qmcpack(CMakePackage, CudaPackage): depends_on('py-matplotlib', when='+gui', type='run') # B-spline basis calculation require a patched version of - # Quantum Espresso 6.3 (see QMCPACK manual) + # Quantum Espresso 6.4 (see QMCPACK manual) # Building explicitly without ELPA due to issues in Quantum Espresso # Spack package - patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff' - patch_checksum = '2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13' - depends_on('quantum-espresso@6.3~elpa+mpi hdf5=parallel', + patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.diff' + patch_checksum = 'ef08f5089951be902f0854a4dbddaa7b01f08924cdb27decfade6bef0e2b8994' + depends_on('quantum-espresso@6.4~elpa+mpi hdf5=parallel', patches=patch(patch_url, sha256=patch_checksum, when='+qe'), when='+qe+mpi', type='run') - depends_on('quantum-espresso@6.3~elpa~scalapack~mpi hdf5=serial', + depends_on('quantum-espresso@6.4~elpa~scalapack~mpi hdf5=serial', patches=patch(patch_url, sha256=patch_checksum, when='+qe'), when='+qe~mpi', type='run') |