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autodock-gpu: build with the specified cuda_arch (#42244)

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The CUDA target should be specified at build time, otherwise
by default `autodock-gpu` will be built for compute capabilities
52, 60, 61, 70, which may cause errors on unsopported cards.
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Loris Ercole 2024-01-23 21:52:38 +01:00 committed by GitHub
parent 890a46c071
commit 4c86ecc531
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1 changed files with 6 additions and 1 deletions
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7
var/spack/repos/builtin/packages/autodock-gpu/package.py
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@ -6,7 +6,7 @@
from spack.package import * from spack.package import *
class AutodockGpu(MakefilePackage): class AutodockGpu(MakefilePackage, CudaPackage):
"""AutoDock-GPU: AutoDock for GPUs and other accelerators. """AutoDock-GPU: AutoDock for GPUs and other accelerators.
OpenCL and Cuda accelerated version of AutoDock 4.2.6. It OpenCL and Cuda accelerated version of AutoDock 4.2.6. It
leverages its embarrasingly parallelizable LGA by processing leverages its embarrasingly parallelizable LGA by processing
@ -30,14 +30,19 @@ class AutodockGpu(MakefilePackage):
multi=False, multi=False,
) )
variant("overlap", default=False, description="Overlap CPU and GPU operations") variant("overlap", default=False, description="Overlap CPU and GPU operations")
variant("cuda", default=True, description="Build with CUDA")
depends_on("cuda") depends_on("cuda")
conflicts("~cuda") # the cuda variant is mandatory
conflicts("+cuda", when="cuda_arch=none")
@property @property
def build_targets(self): def build_targets(self):
spec = self.spec spec = self.spec
return [ return [
"DEVICE={0}".format(spec.variants["device"].value.upper()), "DEVICE={0}".format(spec.variants["device"].value.upper()),
"TARGETS={0}".format(" ".join(spec.variants["cuda_arch"].value)),
"GPU_INCLUDE_PATH={0}".format(spec["cuda"].prefix.include), "GPU_INCLUDE_PATH={0}".format(spec["cuda"].prefix.include),
"GPU_LIBRARY_PATH={0}".format(spec["cuda"].libs.directories[0]), "GPU_LIBRARY_PATH={0}".format(spec["cuda"].libs.directories[0]),
"OVERLAP={0}".format("ON" if "+overlap" in spec else "OFF"), "OVERLAP={0}".format("ON" if "+overlap" in spec else "OFF"),