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| author | Cody Melton <cmelton@sandia.gov> | 2020-03-02 10:58:33 -0700 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-03-02 11:58:33 -0600 |
| commit | 7df761564a1ce134bc104bd38a009013878c64a4 (patch) | |
| tree | 068aa7583424e706778d0210315ad0ff89cb50f1 /var | |
| parent | 8a4f02fb2d3ef9004cc9cd217accc02f6b8b71ff (diff) | |
| download | spack-7df761564a1ce134bc104bd38a009013878c64a4.tar.gz spack-7df761564a1ce134bc104bd38a009013878c64a4.tar.bz2 spack-7df761564a1ce134bc104bd38a009013878c64a4.tar.xz spack-7df761564a1ce134bc104bd38a009013878c64a4.zip | |
Qmcpack: new variant +afqmc (#14882)
* add preliminary afqmc support in qmcpack
* afqmc updates
* fix spack typos
* edit AFQMC to only allow up 3.7 or above
* added NCCL library support for AFQMC build
* add CMAKE args for BUILD_AFQMC_WITH_NCCL
* update for just AFQMC support. No AFQMC+GPU support
* remove nccl for afqmc
* flake8 whitespace fix
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/qmcpack/package.py | 13 |
1 files changed, 13 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py index 0ad9ac2418..64a0e2c283 100644 --- a/var/spack/repos/builtin/packages/qmcpack/package.py +++ b/var/spack/repos/builtin/packages/qmcpack/package.py @@ -57,6 +57,8 @@ 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') # cuda variant implies mixed precision variant by default, but there is # no way to express this in variant syntax, need something like @@ -94,6 +96,12 @@ 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 +239,11 @@ 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' # |