From 0e755608c50003a4ba979c3b55f14b6d7371be62 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Fri, 12 Jan 2024 20:43:14 +0100 Subject: [PATCH] CP2K: add version 2024.1 (#41933) * ensure umpire~cuda~rocm when ~cuda~rocm * cp2k-2024.1 * make cmake the default --- var/spack/repos/builtin/packages/cp2k/package.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 942b7313cdb..529113d1052 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -20,7 +20,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): periodic, material, crystal, and biological systems """ - build_system(conditional("cmake", when="@2023.2:"), "makefile", default="makefile") + build_system(conditional("cmake", when="@2023.2:"), "makefile", default="cmake") homepage = "https://www.cp2k.org" url = "https://github.com/cp2k/cp2k/releases/download/v3.0.0/cp2k-3.0.tar.bz2" @@ -31,6 +31,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): license("GPL-2.0-or-later") + version("2024.1", sha256="a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f") version("2023.2", sha256="adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db") version("2023.1", sha256="dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce") version("2022.2", sha256="1a473dea512fe264bb45419f83de432d441f90404f829d89cbc3a03f723b8354") @@ -89,8 +90,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): "dlaf", default=False, description="Enable DLA-Future eigensolver and Cholesky decomposition", - # TODO: Pin version when integrated in a release - when="@master build_system=cmake", + when="@2024.1: build_system=cmake", ) variant( "sirius", @@ -274,7 +274,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): depends_on("sirius@7.2", when="@8.3:8.9") depends_on("sirius@7.3:", when="@9.1") depends_on("sirius@7.4:7.5", when="@2023.2") - depends_on("sirius@7.5:", when="@master") + depends_on("sirius@7.5:", when="@2024.1:") conflicts("~mpi", msg="SIRIUS requires MPI") # sirius support was introduced in 7, but effectively usable starting from CP2K 9 conflicts("@:8") @@ -439,7 +439,7 @@ def edit(self, spec, prefix): "aocc": ["-O2"], } - dflags = ["-DNDEBUG"] + dflags = ["-DNDEBUG"] if spec.satisfies("@:2023.2") else [] cppflags = ["-D__FFTW3", "-I{0}".format(fftw_header_dir)] # CP2K requires MPI 3 starting at version 2023.1