mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 06:05:29 -04:00
Add local Spack recipe for DBCSR and update library versions
- This fixes the Spack ssmp build for DBCSR - DBCSR 2.8.0 -> 2.9.1 - MPICH 4.3.0 -> 4.3.2 - OpenMPI 5.0.8 -> 5.0.9 - OpenBLAS 0.3.29 -> 0.3.30
This commit is contained in:
Matthias Krack
parent
0c2c573e9a
commit
2fd388b732
3 changed files with 247 additions and 6 deletions
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@ -105,12 +105,12 @@ spack:
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- build_system=cmake
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specs:
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# Minimal
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- "dbcsr@2.8.0"
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- "dbcsr@2.9.1"
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- "libfabric@1.22.0"
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- "mpich@4.3.0"
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- "mpich@4.3.2"
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- "netlib-scalapack@2.2.2"
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- "openblas@0.3.29"
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# - "openmpi@5.0.8"
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- "openblas@0.3.30"
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# - "openmpi@5.0.9"
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# All
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- "cosma@2.7.0"
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- "deepmdkit@3.1.0"
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@ -67,8 +67,8 @@ spack:
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- build_system=cmake
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specs:
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# Minimal
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- "dbcsr@2.8.0"
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- "openblas@0.3.29"
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- "dbcsr@2.9.1"
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- "openblas@0.3.30"
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# All
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- "deepmdkit@3.1.0"
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- "dftd4@3.7.0"
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241
tools/spack/cp2k_dev_repo/packages/dbcsr/package.py
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241
tools/spack/cp2k_dev_repo/packages/dbcsr/package.py
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@ -0,0 +1,241 @@
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# Copyright Spack Project Developers. See COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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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 Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
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"""Distributed Block Compressed Sparse Row matrix library."""
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homepage = "https://github.com/cp2k/dbcsr"
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git = "https://github.com/cp2k/dbcsr.git"
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url = "https://github.com/cp2k/dbcsr/releases/download/v2.2.0/dbcsr-2.2.0.tar.gz"
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list_url = "https://github.com/cp2k/dbcsr/releases"
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maintainers("dev-zero", "mtaillefumier", "RMeli", "hfp")
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license("GPL-2.0-or-later")
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version("develop", branch="develop")
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version("2.9.1", sha256="fa5a4aeba0a07761511af2c26c779bd811b5ea0ef06a5d94535b6dd7b2e0ce59")
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version("2.9.0", sha256="a04cacd2203bd97a31ac993f9ab84237a48191140bba29efadbc27db544bbcd6")
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version("2.8.0", sha256="d55e4f052f28d1ed0faeaa07557241439243287a184d1fd27f875c8b9ca6bd96")
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version("2.7.0", sha256="25c367b49fb108c5230bcfb127f05fc16deff2bb467f437023dfa6045aff66f6")
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version("2.6.0", sha256="c67b02ff9abc7c1f529af446a9f01f3ef9e5b0574f220259128da8d5ca7e9dc6")
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version("2.5.0", sha256="91fda9b2502e5d0a2a6cdd5a73ef096253cc7e75bd01ba5189a4726ad86aef08")
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version("2.4.1", sha256="b3d5ae62ca582b72707a2c932e8074a4f2f61d61085d97bd374213c70b8dbdcf")
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version("2.4.0", sha256="cf2b774328c9a30677501f49b79955841bd08915a7ca53c8533bfdf14a8f9bd4")
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version("2.3.0", sha256="f750de586cffa66852b646f7f85eb831eeb64fa2d25ce50ed10e1df016dd3364")
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version("2.2.0", sha256="245b0382ddc7b80f85af8288f75bd03d56ec51cdfb6968acb4931529b35173ec")
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version("2.1.0", sha256="9e58fd998f224632f356e479d18b5032570d00d87b86736b6a6ac2d03f8d4b3c")
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version("2.0.1", sha256="61d5531b661e1dab043353a1d67939ddcde3893d3dc7b0ab3d05074d448b485c")
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variant("tests", default=False, description="Build DBCSR unit tests")
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variant("tests", default=True, description="Build DBCSR unit tests", when="@2.1:2.2")
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variant("mpi", default=True, description="Compile with MPI")
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variant("openmp", default=True, description="Build with OpenMP support")
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variant("shared", default=True, description="Build shared library")
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variant(
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"smm",
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default="libxsmm",
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values=("libxsmm", "blas"),
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description="Library for small matrix multiplications",
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)
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variant(
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"cuda_arch_35_k20x",
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default=False,
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description=(
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"CP2K (resp. DBCSR) has specific parameter sets for"
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" different GPU models. Enable this when building"
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" with cuda_arch=35 for a K20x instead of a K40"
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),
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)
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variant("examples", default=True, description="Build examples")
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variant("opencl", default=False, description="Enable OpenCL backend")
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variant("mpi_f08", default=False, when="@2.6:", description="Use mpi F08 module")
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variant("g2g", default=False, when="@:2.8", description="GPU-aware MPI with CUDA/HIP")
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conflicts("+g2g", when="~cuda ~rocm", msg="GPU-aware MPI requires +cuda or +rocm")
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depends_on("c", type="build") # generated
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depends_on("cxx", type="build") # generated
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depends_on("fortran", type="build") # generated
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depends_on("blas")
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depends_on("lapack")
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depends_on("mpi", when="+mpi")
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with when("smm=libxsmm"):
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depends_on("libxsmm@1.11:")
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depends_on("cmake@3.10:", type="build")
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depends_on("cmake@3.12:", type="build", when="@2.1:")
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depends_on("cmake@3.17:", type="build", when="@2.2:")
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depends_on("cmake@3.22:", type="build", when="@2.3:")
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depends_on("py-fypp", type="build")
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depends_on("py-fypp@3.1:", type="build", when="@2.6:")
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depends_on("pkgconfig", type="build")
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depends_on("python@3.6:", type="build", when="+cuda")
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depends_on("hipblas", when="+rocm")
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# Several packages provide "opencl" (incl. ICD/loader), e.g., "cuda"
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depends_on("opencl", when="+opencl")
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opencl_loader_header_version = "2022.10.24"
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depends_on(f"opencl-c-headers@{opencl_loader_header_version}:", when="+opencl")
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requires(f"%opencl=opencl-icd-loader@{opencl_loader_header_version}:", when="+opencl")
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# All examples require MPI
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conflicts("+examples", when="~mpi", msg="Examples require MPI")
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# We only support specific gpu archs for which we have parameter files
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# for optimal kernels. Note that we don't override the parent class arch
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# properties, since the parent class defines constraints for different archs
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# Instead just mark all unsupported cuda archs as conflicting.
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dbcsr_cuda_archs = ("35", "37", "60", "70", "80", "90")
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cuda_msg = f"dbcsr only supports cuda_arch {dbcsr_cuda_archs}"
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for arch in CudaPackage.cuda_arch_values:
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if arch not in dbcsr_cuda_archs:
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conflicts("+cuda", when=f"cuda_arch={arch}", msg=cuda_msg)
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conflicts("+cuda", when="cuda_arch=none", msg=cuda_msg)
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dbcsr_amdgpu_targets = (
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"gfx906",
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"gfx910",
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"gfx90a",
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"gfx90a:xnack-",
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"gfx90a:xnack+",
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"gfx942",
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"gfx950",
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)
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amd_msg = f"""DBCSR supports these AMD gpu targets: {', '.join(dbcsr_amdgpu_targets)}.
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Set amdgpu_target explicitly to one of the supported targets"""
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for arch in ROCmPackage.amdgpu_targets:
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if arch not in dbcsr_amdgpu_targets:
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conflicts("+rocm", when=f"amdgpu_target={arch}", msg=amd_msg)
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# GPU runtimes are usually mutually exclusive
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accel_msg = "CUDA and ROCm are mutually exlusive"
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conflicts("+cuda", when="+rocm", msg=accel_msg)
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conflicts("+cuda", when="+opencl", msg=accel_msg)
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conflicts("+rocm", when="+opencl", msg=accel_msg)
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# Require OpenMP threading by making other options conflict
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conflicts("^intel-oneapi-mkl threads=none", when="+openmp")
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conflicts("^intel-oneapi-mkl threads=tbb", when="+openmp")
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conflicts("^openblas threads=pthreads", when="+openmp")
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conflicts("^openblas threads=none", when="+openmp")
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# OpenCL backend implementation relies on LIBXSMM
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requires("smm=libxsmm", when="+opencl")
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with when("+mpi"):
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# When using mpich 4.1 or higher, mpi_f08 has to be used, otherwise:
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# Error: Type mismatch in argument 'baseptr' at (1); passed TYPE(c_ptr)
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# to INTEGER(8)
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conflicts("^mpich@4.1:", when="@:2.5")
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conflicts("~mpi_f08", when="^mpich@4.1:")
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depends_on("mpich+fortran", when="^[virtuals=mpi] mpich")
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generator("ninja")
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depends_on("ninja@1.10:", type="build")
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@when("+rocm")
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def patch(self):
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for directory, subdirectory, files in os.walk(os.getcwd()):
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for i in files:
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file_path = os.path.join(directory, i)
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filter_file("USE ISO_C_BINDING", "USE,INTRINSIC :: ISO_C_BINDING", file_path)
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filter_file("USE ISO_FORTRAN_ENV", "USE,INTRINSIC :: ISO_FORTRAN_ENV", file_path)
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filter_file("USE omp_lib", "USE,INTRINSIC :: omp_lib", file_path)
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filter_file("USE OMP_LIB", "USE,INTRINSIC :: OMP_LIB", file_path)
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filter_file("USE iso_c_binding", "USE,INTRINSIC :: iso_c_binding", file_path)
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filter_file("USE iso_fortran_env", "USE,INTRINSIC :: iso_fortran_env", file_path)
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def cmake_args(self):
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spec = self.spec
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if "+cuda" in spec and len(spec.variants["cuda_arch"].value) > 1:
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raise InstallError("dbcsr supports only one cuda_arch at a time")
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if "+rocm" in spec and len(spec.variants["amdgpu_target"].value) > 1:
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raise InstallError("DBCSR supports only one amdgpu_arch at a time")
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args = [
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"-DUSE_SMM=%s" % ("libxsmm" if "smm=libxsmm" in spec else "blas"),
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self.define_from_variant("USE_MPI", "mpi"),
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self.define_from_variant("USE_OPENMP", "openmp"),
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# C API needs MPI
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self.define_from_variant("WITH_C_API", "mpi"),
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self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
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self.define_from_variant("WITH_EXAMPLES", "examples"),
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self.define_from_variant("WITH_G2G", "g2g"),
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self.define_from_variant("BUILD_TESTING", "tests"),
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]
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lapack, blas = spec["lapack"], spec["blas"]
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if blas.name != "intel-oneapi-mkl":
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args += [
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"-DBLAS_FOUND=true",
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"-DBLAS_LIBRARIES=%s" % (blas.libs.joined(";")),
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"-DLAPACK_FOUND=true",
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"-DLAPACK_LIBRARIES=%s" % (lapack.libs.joined(";")),
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]
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if self.spec.satisfies("+cuda"):
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cuda_arch = self.spec.variants["cuda_arch"].value[0]
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gpu_map = {
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"35": "K40",
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"37": "K80",
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"60": "P100",
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"70": "V100",
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"80": "A100",
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"90": "H100",
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}
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gpuver = gpu_map[cuda_arch]
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if cuda_arch == "35" and self.spec.satisfies("+cuda_arch_35_k20x"):
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gpuver = "K20X"
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args += ["-DWITH_GPU=%s" % gpuver, "-DUSE_ACCEL=cuda"]
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if self.spec.satisfies("+rocm"):
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amd_arch = self.spec.variants["amdgpu_target"].value[0]
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gpuver = {
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"gfx906": "Mi50",
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"gfx908": "Mi100",
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"gfx90a": "Mi250",
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"gfx90a:xnack-": "Mi250",
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"gfx90a:xnack+": "Mi250",
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"gfx942": "Mi300",
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"gfx950": "Mi350",
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}[amd_arch]
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args += [f"-DWITH_GPU={gpuver}", "-DUSE_ACCEL=hip"]
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if self.spec.satisfies("+opencl"):
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args += ["-DUSE_ACCEL=opencl"]
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if self.spec.satisfies("+mpi_f08"):
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args += ["-DUSE_MPI_F08=ON"]
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return args
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def check(self):
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"""Override CMakePackage's check() to enforce seralized test runs
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since they are already parallelized"""
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with working_dir(self.build_directory):
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self._if_ninja_target_execute("test", parallel=False)
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