From 8def75b4145ebc4b24ddf44170f2514181ee5b83 Mon Sep 17 00:00:00 2001 From: Taillefumier Mathieu <29380261+mtaillefumier@users.noreply.github.com> Date: Mon, 21 Aug 2023 17:09:28 +0200 Subject: Update cp2k recipe (#39128) Co-authored-by: Mikael Simberg Co-authored-by: Rocco Meli --- var/spack/repos/builtin/packages/cp2k/package.py | 22 ++++++++++++++++++---- var/spack/repos/builtin/packages/libxc/package.py | 3 +++ 2 files changed, 21 insertions(+), 4 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 20d8d45323..74d52e07ac 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -33,6 +33,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): maintainers("dev-zero", "mtaillefumier") + version("2023.2", sha256="adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db") version("2023.1", sha256="dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce") version("2022.2", sha256="1a473dea512fe264bb45419f83de432d441f90404f829d89cbc3a03f723b8354") version("2022.1", sha256="2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b") @@ -180,6 +181,11 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): depends_on("libxc@5.1.3:5.1", when="@8.2:8") depends_on("libxc@5.1.7:5.1", when="@9:2022.2") depends_on("libxc@6.1:", when="@2023.1:") + depends_on("libxc@6.2:", when="@2023.2:") + + with when("+spla"): + depends_on("spla+cuda+fortran", when="+cuda") + depends_on("spla+rocm+fortran", when="+rocm") with when("+mpi"): depends_on("mpi@2:") @@ -191,6 +197,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): depends_on("cosma@2.5.1:", when="@9:") depends_on("cosma@2.6.3:", when="@master:") depends_on("cosma+cuda", when="+cuda") + depends_on("cosma+rocm", when="+rocm") conflicts("~mpi") # COSMA support was introduced in 8+ conflicts("@:7") @@ -201,6 +208,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): depends_on("elpa~openmp", when="~openmp") depends_on("elpa@2021.05:", when="@8.3:") depends_on("elpa@2021.11.001:", when="@9.1:") + depends_on("elpa@2023.05.001:", when="@2023.2:") with when("+plumed"): depends_on("plumed+shared") @@ -219,6 +227,8 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): # a consistent/compatible combination is pulled into the dependency graph. with when("+sirius"): depends_on("sirius+fortran+shared") + depends_on("sirius+cuda", when="+cuda") + depends_on("sirius+rocm", when="+rocm") depends_on("sirius+openmp", when="+openmp") depends_on("sirius~openmp", when="~openmp") depends_on("sirius@:6", when="@:7") @@ -865,16 +875,20 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): raise InstallError("CP2K supports only one cuda_arch at a time.") else: gpu_ver = gpu_map[spec.variants["cuda_arch"].value[0]] - args += ["-DCP2K_USE_ACCEL=CUDA"] - args += [self.define("CP2K_WITH_GPU", gpu_ver)] + args += [ + self.define("CP2K_USE_ACCEL", "CUDA"), + self.define("CP2K_WITH_GPU", gpu_ver), + ] if "+rocm" in spec: if len(spec.variants["amdgpu_target"].value) > 1: raise InstallError("CP2K supports only one amdgpu_target at a time.") else: gpu_ver = gpu_map[spec.variants["amdgpu_target"].value[0]] - args += ["-DCP2K_USE_ACCEL=HIP"] - args += [self.define("CP2K_WITH_GPU", gpu_ver)] + args += [ + self.define("CP2K_USE_ACCEL", "HIP"), + self.define("CP2K_WITH_GPU", gpu_ver), + ] args += [ self.define_from_variant("CP2K_ENABLE_REGTESTS", "enable_regtests"), diff --git a/var/spack/repos/builtin/packages/libxc/package.py b/var/spack/repos/builtin/packages/libxc/package.py index 27b3ae222d..1652ae772a 100644 --- a/var/spack/repos/builtin/packages/libxc/package.py +++ b/var/spack/repos/builtin/packages/libxc/package.py @@ -13,6 +13,9 @@ class Libxc(AutotoolsPackage, CudaPackage): homepage = "https://tddft.org/programs/libxc/" url = "https://gitlab.com/libxc/libxc/-/archive/6.1.0/libxc-6.1.0.tar.gz" + version("6.2.2", sha256="3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc") + version("6.2.1", sha256="b5f3b4514db6bc4ccda1da90ac6176ea1f82e12241cc66427c58cbc4a5197b9b") + version("6.2.0", sha256="3d25878782b5f94e7e4d41bd6de27f98983584cd0be0c65e69a9ada986b56b4d") version("6.1.0", sha256="f593745fa47ebfb9ddc467aaafdc2fa1275f0d7250c692ce9761389a90dd8eaf") version("6.0.0", sha256="0c774e8e195dd92800b9adf3df5f5721e29acfe9af4b191a9937c7de4f9aa9f6") version("5.2.3", sha256="7b7a96d8eeb472c7b8cca7ac38eae27e0a8113ef44dae5359b0eb12592b4bcf2") -- cgit v1.2.3-60-g2f50