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Update local spack recipe for gauxc (#5574)
This commit is contained in:
Matthias Krack
GitHub
parent
b2ac3daf86
commit
113a7dbab1
3 changed files with 53 additions and 43 deletions
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@ -121,7 +121,7 @@ spack:
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- "~cutlass"
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- "+fortran"
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- "+openmp"
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- "+skala"
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- "+skala skala_version=1.1"
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hdf5:
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require:
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@ -86,7 +86,7 @@ spack:
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- "~cutlass"
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- "+fortran"
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- "+openmp"
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- "+skala"
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- "+skala skala_version=1.1"
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hdf5:
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require:
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@ -5,20 +5,22 @@
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from spack_repo.builtin.build_systems.cmake import CMakePackage, generator
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from spack_repo.builtin.build_systems.cuda import CudaPackage
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from spack_repo.builtin.build_systems.rocm import ROCmPackage
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from spack.package import *
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class Gauxc(CMakePackage, CudaPackage):
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class Gauxc(CMakePackage, CudaPackage, ROCmPackage):
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"""GauXC is a modern, modular C++ library for the evaluation of quantities related to
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the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set
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discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures."""
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discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous
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architectures."""
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homepage = "https://github.com/wavefunction91/GauXC"
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git = "https://github.com/wavefunction91/GauXC.git"
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url = "https://github.com/wavefunction91/GauXC/archive/refs/tags/v1.1.tar.gz"
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url = "https://github.com/wavefunction91/GauXC/archive/refs/tags/v0.0.tar.gz"
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maintainers("awvwgk", "mkrack")
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maintainers("mkrack", "RMeli")
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license("BSD-3-Clause")
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@ -36,8 +38,6 @@ class Gauxc(CMakePackage, CudaPackage):
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variant("c", default=True, description="Build with C API support", when="@dev20260608")
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variant("fortran", default=True, description="Build with Fortran support", when="@dev20260608")
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variant("host", default=True, description="Build with host integrator")
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variant("cuda", default=False, description="Build with CUDA support")
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variant("hip", default=False, description="Build with HIP support")
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variant("mpi", default=False, description="Build with MPI support")
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variant("openmp", default=True, description="Build with OpenMP support")
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variant("tests", default=False, description="Build with unit tests")
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@ -51,23 +51,24 @@ class Gauxc(CMakePackage, CudaPackage):
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variant("cutlass", default=False, description="Build with CUTLASS linear algebra support")
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variant("pic", default=True, description="Build position independent code")
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conflicts("+magma", when="~cuda ~hip", msg="MAGMA requires CUDA or HIP")
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# Skala resource file
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SKALA_RESOURCES = {"1.1": "0c8432ac3f03c8f1276372df9aca5b7ee7f8939d47a8789eb158976e89aa0606"}
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variant("skala_version", default="none", values=("none", *SKALA_RESOURCES.keys()), multi=False)
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for skala_version, sha256 in SKALA_RESOURCES.items():
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resource(
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name=f"skala_fun_{skala_version}",
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url=f"https://huggingface.co/microsoft/skala-{skala_version}/resolve/main/skala-{skala_version}.fun",
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sha256=sha256,
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expand=False,
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placement="onedft_models",
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when=f"+skala skala_version={skala_version}",
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)
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conflicts("+magma", when="~cuda ~rocm", msg="MAGMA requires CUDA or HIP")
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conflicts("+nccl", when="~cuda", msg="NCCL requires CUDA")
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conflicts("+cutlass", when="~cuda", msg="CUTLASS requires CUDA")
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conflicts("+fortran", when="~c @1.2.dev2:", msg="Fortran bindings require C API")
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# Skala resource file
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skala_version = "1.1"
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skala_file = f"skala-{skala_version}.fun"
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resource(
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name="skala_fun",
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url=f"https://huggingface.co/microsoft/skala-{skala_version}/resolve/main/{skala_file}",
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sha256="0c8432ac3f03c8f1276372df9aca5b7ee7f8939d47a8789eb158976e89aa0606",
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expand=False,
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placement=skala_file,
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when="+skala",
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)
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depends_on("c", type="build")
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depends_on("cxx", type="build")
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depends_on("fortran", when="+fortran", type="build")
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@ -81,7 +82,7 @@ class Gauxc(CMakePackage, CudaPackage):
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depends_on("highfive@:2.10.1", when="+hdf5")
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depends_on("mpi", when="+mpi")
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depends_on("cuda", when="+cuda")
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depends_on("hip", when="+hip")
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depends_on("hip", when="+rocm")
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depends_on("gau2grid")
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depends_on("nlohmann-json", when="+skala")
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depends_on("py-torch@2:~cuda", when="+skala~cuda")
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@ -95,32 +96,41 @@ class Gauxc(CMakePackage, CudaPackage):
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def cmake_args(self):
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spec = self.spec
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args = [
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self.define("GAUXC_ENABLE_C", spec.satisfies("+c")),
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self.define("GAUXC_ENABLE_FORTRAN", spec.satisfies("+fortran")),
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self.define("GAUXC_ENABLE_HOST", spec.satisfies("+host")),
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self.define("GAUXC_ENABLE_CUDA", spec.satisfies("+cuda")),
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self.define("GAUXC_ENABLE_HIP", spec.satisfies("+hip")),
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self.define("GAUXC_ENABLE_MPI", spec.satisfies("+mpi")),
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self.define("GAUXC_ENABLE_OPENMP", spec.satisfies("+openmp")),
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self.define("GAUXC_ENABLE_TESTS", spec.satisfies("+tests")),
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self.define("GAUXC_ENABLE_HDF5", spec.satisfies("+hdf5")),
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self.define("GAUXC_ENABLE_ONEDFT", spec.satisfies("+skala")),
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self.define("GAUXC_ENABLE_FAST_RSQRT", spec.satisfies("+fast_rsqrt")),
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self.define("GAUXC_BLAS_PREFER_ILP64", spec.satisfies("+blas_prefer_ilp64")),
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self.define("GAUXC_LINK_CUDA_STATIC", spec.satisfies("+link_cuda_static")),
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self.define("GAUXC_ENABLE_MAGMA", spec.satisfies("+magma")),
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self.define("GAUXC_ENABLE_NCCL", spec.satisfies("+nccl")),
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self.define("GAUXC_ENABLE_CUTLASS", spec.satisfies("+cutlass")),
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self.define_from_variant("GAUXC_ENABLE_C", "c"),
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self.define_from_variant("GAUXC_ENABLE_FORTRAN", "fortran"),
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self.define_from_variant("GAUXC_ENABLE_HOST", "host"),
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self.define_from_variant("GAUXC_ENABLE_CUDA", "cuda"),
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self.define_from_variant("GAUXC_ENABLE_HIP", "rocm"),
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self.define_from_variant("GAUXC_ENABLE_MPI", "mpi"),
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self.define_from_variant("GAUXC_ENABLE_OPENMP", "openmp"),
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self.define_from_variant("GAUXC_ENABLE_TESTS", "tests"),
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self.define_from_variant("GAUXC_ENABLE_HDF5", "hdf5"),
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self.define_from_variant("GAUXC_ENABLE_ONEDFT", "skala"),
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self.define_from_variant("GAUXC_ENABLE_FAST_RSQRT", "fast_rsqrt"),
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self.define_from_variant("GAUXC_BLAS_PREFER_ILP64", "blas_prefer_ilp64"),
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self.define_from_variant("GAUXC_LINK_CUDA_STATIC", "link_cuda_static"),
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self.define_from_variant("GAUXC_ENABLE_MAGMA", "magma"),
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self.define_from_variant("GAUXC_ENABLE_NCCL", "nccl"),
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self.define_from_variant("GAUXC_ENABLE_CUTLASS", "cutlass"),
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self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"),
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]
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if spec.satisfies("+cuda"):
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args.append(self.define_cuda_architectures(self))
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archs = spec.variants["cuda_arch"].value
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if "none" not in archs:
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arch_str = ";".join(archs)
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args.append(self.define("CMAKE_CUDA_ARCHITECTURES", arch_str))
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if spec.satisfies("+rocm"):
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archs = spec.variants["amdgpu_target"].value
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if "none" not in archs:
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arch_str = ";".join(archs)
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args.append(self.define("CMAKE_HIP_ARCHITECTURES", arch_str))
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return args
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def install(self, spec, prefix):
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super().install(spec, prefix)
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if self.spec.satisfies("+skala"):
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target_dir = self.prefix.share.gauxc.join("onedft_models")
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if spec.satisfies("+skala"):
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skala_version = spec.variants["skala_version"].value
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skala_file = f"skala-{skala_version}.fun"
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target_dir = prefix.share.gauxc.join("onedft_models")
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mkdirp(target_dir)
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print(target_dir)
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install(join_path(self.skala_file, self.skala_file), target_dir)
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install(join_path("onedft_models", skala_file), target_dir)
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