From 22e40541c75ae952c0afb1011082f3220e3ae2a9 Mon Sep 17 00:00:00 2001
From: Rocco Meli <r.meli@bluemail.ch>
Date: Mon, 19 Aug 2024 09:19:17 +0200
Subject: CP2K: add 2024.2, fix dbcsr+g2g+plumed (#45614)
---
var/spack/repos/builtin/packages/cp2k/package.py | 11 +++++++++--
var/spack/repos/builtin/packages/dbcsr/package.py | 1 +
.../repos/builtin/packages/dla-future-fortran/package.py | 1 +
3 files changed, 11 insertions(+), 2 deletions(-)
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index 8c7dae2b7c..98f0d98327 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -20,6 +20,7 @@ GPU_MAP = {
"60": "P100",
"70": "V100",
"80": "A100",
+ "90": "H100",
"gfx906": "Mi50",
"gfx908": "Mi100",
"gfx90a": "Mi250",
@@ -45,6 +46,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
license("GPL-2.0-or-later")
+ version("2024.2", sha256="cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473")
version("2024.1", sha256="a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f")
version("2023.2", sha256="adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db")
version("2023.1", sha256="dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce")
@@ -235,7 +237,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
depends_on("dla-future +cuda", when="+cuda")
depends_on("dla-future +rocm", when="+rocm")
- with when("@master"):
+ with when("@2024.2:"):
depends_on("dla-future-fortran@0.1.0:")
# Use a direct dependency on dla-future so that constraints can be expressed
@@ -246,6 +248,11 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
depends_on("dla-future +cuda", when="+cuda")
depends_on("dla-future +rocm", when="+rocm")
+ conflicts(
+ "+plumed",
+ when="@:2024.1 build_system=cmake",
+ msg="PLUMED support is broken in cp2k@:2024.1 with CMake",
+ )
with when("+plumed"):
depends_on("plumed+shared")
depends_on("plumed+mpi", when="+mpi")
@@ -315,7 +322,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
# from the parent class, since the parent class defines constraints for all
# versions. Instead just mark all unsupported cuda archs as conflicting.
- supported_cuda_arch_list = ("35", "37", "60", "70", "80")
+ supported_cuda_arch_list = ("35", "37", "60", "70", "80", "90")
supported_rocm_arch_list = ("gfx906", "gfx908", "gfx90a", "gfx90a:xnack-", "gfx90a:xnack+")
cuda_msg = "cp2k only supports cuda_arch {0}".format(supported_cuda_arch_list)
rocm_msg = "cp2k only supports amdgpu_target {0}".format(supported_rocm_arch_list)
diff --git a/var/spack/repos/builtin/packages/dbcsr/package.py b/var/spack/repos/builtin/packages/dbcsr/package.py
index f9c7581fc7..68c52540c5 100644
--- a/var/spack/repos/builtin/packages/dbcsr/package.py
+++ b/var/spack/repos/builtin/packages/dbcsr/package.py
@@ -147,6 +147,7 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
"-DLAPACK_LIBRARIES=%s" % (spec["lapack"].libs.joined(";")),
self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
self.define_from_variant("WITH_EXAMPLES", "examples"),
+ self.define_from_variant("WITH_G2G", "g2g"),
]
# Switch necessary as a result of a bug.
diff --git a/var/spack/repos/builtin/packages/dla-future-fortran/package.py b/var/spack/repos/builtin/packages/dla-future-fortran/package.py
index ea6a50c742..184c2a4db2 100644
--- a/var/spack/repos/builtin/packages/dla-future-fortran/package.py
+++ b/var/spack/repos/builtin/packages/dla-future-fortran/package.py
@@ -31,6 +31,7 @@ class DlaFutureFortran(CMakePackage):
generator("ninja")
depends_on("cmake@3.22:", type="build")
+ depends_on("pkgconfig", type="build")
depends_on("dla-future@0.4.1:0.5 +scalapack", when="@0.1.0")
depends_on("dla-future@0.6.0: +scalapack", when="@0.2.0:")
--
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