mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 06:25:15 -04:00
Drop local spack recipes for elpa, exchcxx and gau2grid (#5561)
This commit is contained in:
Matthias Krack
GitHub
parent
0ea840e1ab
commit
f7216f7eed
7 changed files with 3 additions and 424 deletions
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@ -184,7 +184,7 @@ spack:
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repos:
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builtin:
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commit: 2b567e37d2cf29b5c1ed598187842d11457f3a8f # 2026-07-08
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commit: edc067bda809d84697447136810472b828dd5c19 # 2026-07-09
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specs:
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# Build tools
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@ -92,7 +92,7 @@ spack:
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repos:
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builtin:
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commit: 2b567e37d2cf29b5c1ed598187842d11457f3a8f # 2026-07-08
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commit: edc067bda809d84697447136810472b828dd5c19 # 2026-07-09
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specs:
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# Build tools
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@ -117,7 +117,7 @@ spack:
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repos:
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builtin:
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commit: 2b567e37d2cf29b5c1ed598187842d11457f3a8f # 2026-07-08
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commit: edc067bda809d84697447136810472b828dd5c19 # 2026-07-09
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specs:
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# Build tools
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@ -1,10 +0,0 @@
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--- a/src/solve_tridi/merge_systems_template.F90
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+++ b/src/solve_tridi/merge_systems_template.F90
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@@ -809,4 +809,6 @@
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- write(error_unit,*) "Returing early from merge_systems (na1==1 .or. na1==2)"
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+ if (wantDebug) then
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+ write(error_unit,*) "Returning early from merge_systems (na1==1 .or. na1==2)"
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+ endif
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! na=1 can be tested with "mpirun -n 4 ./validate_real_double_solve_tridiagonal_1stage_gpu_blocktridi 3 3 1"
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! na=2 can be tested with "mpirun -n 4 ./validate_real_double_solve_tridiagonal_1stage_gpu_toeplitz 4 4 2"
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else if (na1>2) then
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@ -1,290 +0,0 @@
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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.autotools import AutotoolsPackage
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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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#
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# Please note that you can open issues on the github page of ELPA:
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# https://github.com/marekandreas/elpa/issues
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#
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class Elpa(AutotoolsPackage, CudaPackage, ROCmPackage):
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"""Eigenvalue solvers for Petaflop-Applications (ELPA)"""
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homepage = "https://elpa.mpcdf.mpg.de/"
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url = "https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2015.11.001/elpa-2015.11.001.tar.gz"
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git = "https://gitlab.mpcdf.mpg.de/elpa/elpa.git"
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license("LGPL-3.0-only")
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version("master", branch="master")
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version(
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"2026.02.002", sha256="02e3c59fec53cd8eb66a4cc15fa4fbf190cf9654227223fb8ad55713e9427932"
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)
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version(
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"2026.02.001", sha256="a379f27f4dbd27b2ee45017afec656d064301e97150c874649bdfd64957b75ed"
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)
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version(
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"2025.06.001", sha256="feeb1fea1ab4a8670b8d3240765ef0ada828062ef7ec9b735eecba2848515c94"
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)
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version(
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"2025.01.002", sha256="8febe408c590ba9b44bd8bce04605fd1b7da964afcd8fd5f1ce9edecb3d0b65d"
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)
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version(
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"2025.01.001", sha256="3ef0c6aed9a3e05db6efafe6e14d66eb88b2a1354d61e765b7cde0d3d5f3951e"
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)
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version(
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"2024.05.001", sha256="9caf41a3e600e2f6f4ce1931bd54185179dade9c171556d0c9b41bbc6940f2f6"
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)
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version(
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"2024.03.001", sha256="41c6cbf56d2dac26443faaba8a77307d261bf511682a64b96e24def77c813622"
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)
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version(
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"2023.11.001-patched",
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sha256="62ee109afc06539507f459c08b958dc4db65b757dbd77f927678c77f7687415e",
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url="https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2023.11.001/elpa-2023.11.001-patched.tar.gz",
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)
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version(
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"2023.05.001", sha256="ec64be5d6522810d601a3b8e6a31720e3c3eb4af33a434d8a64570d76e6462b6"
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)
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version(
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"2022.11.001", sha256="75db3ac146f9a6a1598e3418ddcab2be2f40a30ef9ec4c00a3b5d3808c99c430"
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)
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version(
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"2021.11.001", sha256="fb361da6c59946661b73e51538d419028f763d7cb9dacf9d8cd5c9cd3fb7802f"
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)
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version(
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"2021.05.002_bugfix",
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sha256="deabc48de5b9e4b2f073d749d335c8f354a7ce4245b643a23b7951cd6c90224b",
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)
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version(
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"2021.05.001", sha256="a4f1a4e3964f2473a5f8177f2091a9da5c6b5ef9280b8272dfefcbc3aad44d41"
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)
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variant("openmp", default=True, description="Activates OpenMP support")
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variant("mpi", default=True, description="Activates MPI support")
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with when("@2021.11.001:"):
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variant(
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"autotune", default=False, description="Enables autotuning for matrix restribution"
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)
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variant(
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"gpu_streams", default=True, when="+cuda", description="Activates GPU streams support"
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)
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variant(
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"gpu_streams", default=True, when="+rocm", description="Activates GPU streams support"
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)
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# patch("fujitsu.patch", when="%fj")
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# wrong filename handling in elpa's custom preprocessor
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# patch(
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# "https://gitlab.mpcdf.mpg.de/elpa/elpa/-/commit/5a821b79dd2905c691fc0973c9f3044904ac2653.diff",
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# sha256="90f18c84e740a35d726e44078a111fac3b6278a0e750ce1f3ea154ee78e93298",
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# when="@:2025.01.001",
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# )
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# patch("hipcc.patch", when="+rocm @2025.01.001:2025.06.001")
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# Suppress debug output to stderr for non-debug builds
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patch("elpa-2026.02.001-wantDebug.patch", when="@2026.02.001:")
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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("autoconf@2.71:", type="build", when="@master")
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depends_on("automake", type="build", when="@master")
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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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depends_on("scalapack", when="+mpi")
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depends_on("rocblas", when="+rocm")
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# elpa 2024.05.001 enables rocsolver by default
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# https://github.com/marekandreas/elpa/commit/de90ce3d634be468e71c2827d788de52ceb606bf#diff-49473dca262eeab3b4a43002adb08b4db31020d190caaad1594b47f1d5daa810R2635-R2638
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depends_on("rocsolver", when="+rocm @2024.05.001:")
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depends_on("libtool", type="build")
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depends_on("python@3:", type="build")
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depends_on("scalapack", when="+autotune")
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# Force openmp propagation on some providers of blas/lapack, as adviced by docs
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# https://gitlab.mpcdf.mpg.de/elpa/elpa/-/blob/master/documentation/PERFORMANCE_TUNING.md?ref_type=heads#builds-with-openmp-enabled
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with when("+openmp"):
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requires("^openblas threads=openmp", when="^[virtuals=blas,lapack] openblas")
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requires(
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"^intel-oneapi-mkl threads=openmp", when="^[virtuals=blas,lapack] intel-oneapi-mkl"
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)
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# fails to build due to broken type-bound procedures in OMP parallel regions
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conflicts(
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"+openmp",
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when="@2021.05.001: %gcc@:7",
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msg="ELPA-2021.05.001+ requires GCC-8+ for OpenMP support",
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)
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conflicts("+mpi", when="+rocm @:2024", msg="ROCm support and MPI are not yet compatible")
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conflicts(
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"+gpu_streams",
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when="@:2023.11.001-patched +openmp",
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msg="GPU streams currently not supported in combination with OpenMP",
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)
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def url_for_version(self, version):
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return "https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/{0}/elpa-{0}.tar.gz".format(
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str(version)
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)
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# override default implementation which returns static lib
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@property
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def libs(self):
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libname = "libelpa_openmp" if "+openmp" in self.spec else "libelpa"
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return find_libraries(libname, root=self.prefix, shared=True, recursive=True)
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@property
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def headers(self):
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suffix = "_openmp" if self.spec.satisfies("+openmp") else ""
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# upstream sometimes adds tarball suffixes not part of the internal version
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elpa_version = str(self.spec.version)
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for vsuffix in ("_bugfix", "-patched"):
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if elpa_version.endswith(vsuffix): # implementation of py3.9 removesuffix
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elpa_version = elpa_version[: -len(vsuffix)]
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incdir = os.path.join(
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self.spec.prefix.include,
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"elpa{suffix}-{version}".format(suffix=suffix, version=elpa_version),
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)
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hlist = find_all_headers(incdir)
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hlist.directories = [incdir]
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return hlist
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build_directory = "spack-build"
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# parallel = False
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def flag_handler(self, name, flags):
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spec = self.spec
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if name == "cflags":
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if spec.satisfies("^[virtuals=c] gcc") or spec.satisfies("^[virtuals=c] aocc"):
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flags.append("-O3")
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if name == "fflags":
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if spec.satisfies("^[virtuals=fortran] aocc"):
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flags.append("-O3")
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elif spec.satisfies("^[virtuals=fortran] gcc"):
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flags.append("-O3 -ffree-line-length-none")
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if spec.satisfies("+autotune"):
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flags.append("-fallow-argument-mismatch")
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elif spec.satisfies("^[virtuals=fortran] fj") and spec.satisfies("+openmp"):
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flags.append("-Kparallel")
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if name == "ldflags":
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flags += [spec["blas"].libs.search_flags, spec["lapack"].libs.search_flags, "-lstdc++"]
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flags += [spec["lapack"].libs.link_flags, spec["blas"].libs.link_flags]
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if self.spec.satisfies("@2024.05.001,2025.01.001 %aocc"):
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# fix an issue where main library and test suite containing duplicate symbols
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flags.append("-Wl,--allow-multiple-definition")
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return (flags, None, None)
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def configure_args(self):
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spec = self.spec
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options = []
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options += self.with_or_without("mpi")
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# New options use the "-kernels" suffix
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kernels = "-kernels" if spec.satisfies("@2023.11:") else ""
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# TODO: --disable-sse-assembly, --enable-sparc64, --enable-neon-arch64
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# Don't include vsx; as of 2022.05 it fails (reported upstream).
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# Altivec SSE intrinsics are used anyway.
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simd_features = ["sse", "avx", "avx2", "avx512", "sve128", "sve256", "sve512"]
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for feature in simd_features:
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msg = "--enable-{0}" if feature in spec.target else "--disable-{0}"
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options.append(msg.format(feature + kernels))
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if spec.target.family != "x86_64":
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options.append("--disable-sse-assembly")
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if spec.satisfies("%aocc") or spec.satisfies("%fj"):
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options.append("--disable-shared")
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options.append("--enable-static")
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# If no features are found, enable the generic ones
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if not any(f in spec.target for f in simd_features):
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options.append("--enable-generic" + kernels)
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if spec.satisfies("%fj"):
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options.append("--disable-Fortran2008-features")
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options.append("--enable-FUGAKU")
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cuda_flag = "nvidia-gpu"
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if spec.satisfies("+cuda"):
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prefix = spec["cuda"].prefix
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# Can't yet be changed to the new option --enable-nvidia-gpu-kernels
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# https://github.com/marekandreas/elpa/issues/55
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options.append(f"--enable-{cuda_flag}")
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options.append("--with-cuda-path={0}".format(prefix))
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options.append("--with-cuda-sdk-path={0}".format(prefix))
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if spec.satisfies("+gpu_streams"):
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options.append("--enable-gpu-streams=nvidia")
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cuda_arch = spec.variants["cuda_arch"].value[0]
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if cuda_arch != "none":
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options.append(
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"--with-{0}-compute-capability=sm_{1}".format(cuda_flag.upper(), cuda_arch)
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)
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else:
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options.append(f"--disable-{cuda_flag}" + kernels)
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if spec.satisfies("+rocm"):
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# Can't yet be changed to the new option --enable-amd-gpu-kernels
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# https://github.com/marekandreas/elpa/issues/55
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options.append("--enable-amd-gpu")
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if spec.satisfies("@2025.01.001:"):
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options.append(
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"HIPCC={0} {1} {2}".format(
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spec["hip"].hipcc,
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spec["rocblas"].headers.include_flags,
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spec["rocsolver"].headers.include_flags,
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)
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)
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else:
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options.append("CXX={0}".format(spec["hip"].hipcc))
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if spec.satisfies("+gpu_streams"):
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options.append("--enable-gpu-streams=amd")
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elif self.spec.satisfies("@2021.05.001:"):
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options.append("--disable-amd-gpu" + kernels)
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options += self.enable_or_disable("openmp")
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if self.spec.satisfies("+mpi"):
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options += [
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"CC={0}".format(spec["mpi"].mpicc),
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"CXX={0}".format(spec["mpi"].mpicxx),
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"FC={0}".format(spec["mpi"].mpifc),
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"SCALAPACK_LDFLAGS={0}".format(spec["scalapack"].libs.joined()),
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]
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if self.spec.satisfies("+autotune"):
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options.append("--enable-autotune-redistribute-matrix")
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# --enable-autotune-redistribute-matrix requires --enable-scalapack-tests as well
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options.append("--enable-scalapack-tests")
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options.append("--disable-silent-rules")
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options.append("--without-threading-support-check-during-build")
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options.append("--disable-c-tests")
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options.append("--disable-cpp-tests")
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options.append("--disable-Fortran-tests")
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return options
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@ -1,62 +0,0 @@
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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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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.package import *
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class Exchcxx(CMakePackage, CudaPackage):
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"""Exchange correlation (XC) library for density functional theory (DFT)
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calculations in modern C++."""
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homepage = "https://github.com/wavefunction91/ExchCXX"
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git = "https://github.com/wavefunction91/ExchCXX.git"
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url = "https://github.com/wavefunction91/ExchCXX/archive/refs/tags/v1.0.0.tar.gz"
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maintainers("awvwgk", "mkrack")
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license("BSD-3-Clause")
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version("master", branch="master")
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version("1.0.0", sha256="0ea38aab563ea5d11a03d80dc1bf909821091d903eb852c5cb350484753a847a")
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variant("benchmark", default=False, description="Enable benchmarking")
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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("sycl", default=False, description="Build with SYCL support")
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variant("libxc", default=True, description="Build with LibXC support")
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variant("shared", default=False, description="Build shared libraries")
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variant("pic", default=True, description="Build position independent code")
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conflicts("+cuda", when="+hip", msg="CUDA and HIP are mutually exclusive")
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conflicts("+cuda", when="+sycl", msg="CUDA and SYCL are mutually exclusive")
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conflicts("+hip", when="+sycl", msg="HIP and SYCL are mutually exclusive")
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depends_on("c", type="build")
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depends_on("cxx", type="build")
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depends_on("cmake@3.21:", type="build")
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depends_on("ninja@1.10:", type="build")
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depends_on("libxc@7.0.0:", when="+libxc")
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depends_on("cuda@11:", when="+cuda")
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depends_on("hip", when="+hip")
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depends_on("intel-oneapi-compilers", when="+sycl")
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generator("ninja")
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def cmake_args(self):
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args = [
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self.define_from_variant("EXCHCXX_ENABLE_BENCHMARK", "benchmark"),
|
||||
self.define_from_variant("EXCHCXX_ENABLE_CUDA", "cuda"),
|
||||
self.define_from_variant("EXCHCXX_ENABLE_HIP", "hip"),
|
||||
self.define_from_variant("EXCHCXX_ENABLE_SYCL", "sycl"),
|
||||
self.define_from_variant("EXCHCXX_ENABLE_LIBXC", "libxc"),
|
||||
self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
|
||||
self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"),
|
||||
]
|
||||
if self.spec.satisfies("+cuda"):
|
||||
args.append(self.define_cuda_architectures(self))
|
||||
return args
|
||||
|
|
@ -1,59 +0,0 @@
|
|||
# Copyright Spack Project Developers. See COPYRIGHT file for details.
|
||||
#
|
||||
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
|
||||
|
||||
|
||||
from spack_repo.builtin.build_systems.cmake import CMakePackage, generator
|
||||
|
||||
from spack.package import *
|
||||
|
||||
|
||||
class Gau2grid(CMakePackage):
|
||||
"""Gau2Grid is a library for the fast computation of a Gaussian and
|
||||
its derivative on a grid.
|
||||
"""
|
||||
|
||||
homepage = "https://gau2grid.readthedocs.io"
|
||||
git = "https://github.com/psi4/gau2grid.git"
|
||||
url = "https://github.com/psi4/gau2grid/archive/refs/tags/v2.0.9.tar.gz"
|
||||
|
||||
maintainers("awvwgk", "mkrack")
|
||||
|
||||
license("BSD-3-Clause")
|
||||
|
||||
version("master", branch="master")
|
||||
version("2.0.9", sha256="7879bdddf3a52cd2a051086215977822bbe8d1af927fcf5b4fb0256a38b8a76c")
|
||||
version("2.0.8", sha256="c5f445344a465c1d9afc6516544dc4a2fba588af7ba0f1ac1a6b538260f0cd96")
|
||||
|
||||
variant("max_am", default="8", description="Maximum Gaussian angular momentum")
|
||||
variant(
|
||||
"xhost",
|
||||
default=True,
|
||||
description="Enable processor-specific optimizations (-march=native)",
|
||||
)
|
||||
variant("pic", default=True, description="Build with position independent code")
|
||||
variant("shared", default=True, description="Build shared libraries")
|
||||
variant("generic", default=False, description="Enable generic/static system linking")
|
||||
variant("no_pragma", default=False, description="Disable pragma optimizations")
|
||||
|
||||
conflicts("+shared~pic", msg="Shared library requires position independent code")
|
||||
|
||||
depends_on("c", type="build")
|
||||
depends_on("cmake@3.12:", type="build")
|
||||
depends_on("ninja@1.10:", type="build")
|
||||
depends_on("python@3.6:", type=("build", "link"))
|
||||
depends_on("py-numpy", type=("build", "link"))
|
||||
|
||||
generator("ninja")
|
||||
|
||||
def cmake_args(self):
|
||||
spec = self.spec
|
||||
args = [
|
||||
self.define("MAX_AM", spec.variants["max_am"].value),
|
||||
self.define("ENABLE_XHOST", spec.satisfies("+xhost")),
|
||||
self.define("BUILD_FPIC", spec.satisfies("+pic")),
|
||||
self.define("BUILD_SHARED_LIBS", spec.satisfies("+shared")),
|
||||
self.define("ENABLE_GENERIC", spec.satisfies("+generic")),
|
||||
self.define("DISABLE_PRAGMA", spec.satisfies("+no_pragma")),
|
||||
]
|
||||
return args
|
||||
Loading…
Add table
Add a link
Reference in a new issue