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QMCPACK Update May 2019 (#11492)

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* Add QMCPACK 3.7.0

* SOA is now the default.

* Add QMCPACK converter based on QE 6.4
This commit is contained in:
Nichols A. Romero 2019-05-18 22:57:52 -05:00 committed by Adam J. Stewart
parent 517212b8a3
commit 6ba6c84de5
1 changed files with 8 additions and 7 deletions
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15
var/spack/repos/builtin/packages/qmcpack/package.py
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@ -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')