diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/qmcpack/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/qmcpack/package.py | 33 |
1 files changed, 29 insertions, 4 deletions
diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py index 0ad9ac2418..ba67282c0c 100644 --- a/var/spack/repos/builtin/packages/qmcpack/package.py +++ b/var/spack/repos/builtin/packages/qmcpack/package.py @@ -44,11 +44,10 @@ class Qmcpack(CMakePackage, CudaPackage): description='Build the complex (general twist/k-point) version') variant('mixed', default=False, description='Build the mixed precision (mixture of single and ' - 'double precision) version for gpu and cpu') + 'double precision) version') 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') + 'Array-of-Structure code. Only for CPU code') variant('timers', default=False, description='Build with support for timers') variant('da', default=False, @@ -57,10 +56,20 @@ class Qmcpack(CMakePackage, CudaPackage): description='Install with Matplotlib (long installation time)') variant('qe', default=False, description='Install with patched Quantum Espresso 6.4.1') + variant('afqmc', default=False, + 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 # no way to express this in variant syntax, need something like # 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 This is not + # worth fixing since the legacy CUDA code, will be superseded + # by the OpenMP 4.5 code.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 conflicts( @@ -94,6 +103,12 @@ class Qmcpack(CMakePackage, CudaPackage): conflicts('%pgi@:17', when='@3.6.0:', msg=compiler_warning) conflicts('%llvm@:3.4', when='@3.6.0:', msg=compiler_warning) + conflicts('+afqmc', when='@:3.6.0', msg='AFQMC not recommended before v3.7') + conflicts('+afqmc', when='~mpi', msg='AFQMC requires building with +mpi') + conflicts('+afqmc', when='%gcc@:6.0', msg='AFQMC code requires gcc@6.1 or greater') + conflicts('+afqmc', when='%clang@:4.0', msg='AFQMC code requires clang 4.1 or greater') + conflicts('+afqmc', when='%intel@:18', msg='AFQMC code requires intel19 or greater') + # Prior to QMCPACK 3.5.0 Intel MKL was not properly detected with # non-Intel compilers without a Spack-based hack. This hack # had the potential for negative side effects and led to more @@ -231,6 +246,11 @@ class Qmcpack(CMakePackage, CudaPackage): else: args.append('-DQMC_COMPLEX=0') + if '+afqmc' in spec: + args.append('-DBUILD_AFQMC=1') + else: + args.append('-DBUILD_AFQMC=0') + # When '-DQMC_CUDA=1', CMake automatically sets: # '-DQMC_MIXED_PRECISION=1' # @@ -238,7 +258,12 @@ class Qmcpack(CMakePackage, CudaPackage): # tested. 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 = cuda_arch_list[0] if len(cuda_arch_list) > 1: |