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QMCPACK Update March 2020 (#15511)

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* Clean-up description of variants.

* Support AFQMC with CUDA.
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Nichols A. Romero 2020-03-18 11:21:48 -05:00 committed by GitHub
parent 958f26073e
commit e59b506506
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1 changed files with 17 additions and 5 deletions
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var/spack/repos/builtin/packages/qmcpack/package.py
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@ -44,11 +44,10 @@ class Qmcpack(CMakePackage, CudaPackage):
description='Build the complex (general twist/k-point) version') description='Build the complex (general twist/k-point) version')
variant('mixed', default=False, variant('mixed', default=False,
description='Build the mixed precision (mixture of single and ' description='Build the mixed precision (mixture of single and '
'double precision) version for gpu and cpu') 'double precision) version')
variant('soa', default=True, variant('soa', default=True,
description='Build with Structure-of-Array instead of ' description='Build with Structure-of-Array instead of '
'Array-of-Structure code. Only for CPU code' 'Array-of-Structure code. Only for CPU code')
'and only in mixed precision')
variant('timers', default=False, variant('timers', default=False,
description='Build with support for timers') description='Build with support for timers')
variant('da', default=False, variant('da', default=False,
@ -58,11 +57,19 @@ class Qmcpack(CMakePackage, CudaPackage):
variant('qe', default=False, variant('qe', default=False,
description='Install with patched Quantum Espresso 6.4.1') description='Install with patched Quantum Espresso 6.4.1')
variant('afqmc', default=False, variant('afqmc', default=False,
description='Install with AFQMC support') description='Install with AFQMC support. NOTE that if used in '
'combination with CUDA, only AFQMC will have CUDA.')
# Notes about CUDA-centric peculiarities:
#
# cuda variant implies mixed precision variant by default, but there is # cuda variant implies mixed precision variant by default, but there is
# no way to express this in variant syntax, need something like # no way to express this in variant syntax, need something like
# variant('+mixed', default=True, when='+cuda', description="...") # variant('+mixed', default=True, when='+cuda', description="...")
#
# cuda+afqmc variant will not build the legacy CUDA code in real-space
# QMCPACK. This is due to a conflict in the build system. This is not
# worth fixing since the legacy CUDA code, will be superseded
# by the OpenMP 4.5 code.
# high-level variant conflicts # high-level variant conflicts
conflicts( conflicts(
@ -251,7 +258,12 @@ def cmake_args(self):
# tested. # tested.
if '+cuda' in spec: if '+cuda' in spec:
args.append('-DQMC_CUDA=1') # Cannot support both CUDA builds at the same time, see
# earlier notes in this package.
if '+afqmc' in spec:
args.append('-DENABLE_CUDA=1')
else:
args.append('-DQMC_CUDA=1')
cuda_arch_list = spec.variants['cuda_arch'].value cuda_arch_list = spec.variants['cuda_arch'].value
cuda_arch = cuda_arch_list[0] cuda_arch = cuda_arch_list[0]
if len(cuda_arch_list) > 1: if len(cuda_arch_list) > 1: