Update dbcsr and cp2k to latest version (#38939)

Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>

2 files changed, 22 insertions, 11 deletions

diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index 6f012bdf4c..20d8d45323 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -252,6 +252,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
 
     with when("build_system=cmake"):
         depends_on("dbcsr")
+        depends_on("dbcsr@2.6:", when="@2023.2:")
         depends_on("dbcsr+openmp", when="+openmp")
         depends_on("dbcsr+cuda", when="+cuda")
         depends_on("dbcsr+rocm", when="+rocm")
diff --git a/var/spack/repos/builtin/packages/dbcsr/package.py b/var/spack/repos/builtin/packages/dbcsr/package.py
index df0a6035e9..57ff0b5a40 100644
--- a/var/spack/repos/builtin/packages/dbcsr/package.py
+++ b/var/spack/repos/builtin/packages/dbcsr/package.py
@@ -14,9 +14,10 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
     url = "https://github.com/cp2k/dbcsr/releases/download/v2.2.0/dbcsr-2.2.0.tar.gz"
     list_url = "https://github.com/cp2k/dbcsr/releases"
 
-    maintainers("dev-zero")
+    maintainers("dev-zero", "mtaillefumier")
 
     version("develop", branch="develop")
+    version("2.6.0", sha256="c67b02ff9abc7c1f529af446a9f01f3ef9e5b0574f220259128da8d5ca7e9dc6")
     version("2.5.0", sha256="91fda9b2502e5d0a2a6cdd5a73ef096253cc7e75bd01ba5189a4726ad86aef08")
     version("2.4.1", sha256="b3d5ae62ca582b72707a2c932e8074a4f2f61d61085d97bd374213c70b8dbdcf")
     version("2.4.0", sha256="cf2b774328c9a30677501f49b79955841bd08915a7ca53c8533bfdf14a8f9bd4")
@@ -45,15 +46,20 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
     )
 
     variant("opencl", default=False, description="Enable OpenCL backend")
+    variant("mpi_f08", default=False, when="@2.6:", description="Use mpi F08 module")
 
     depends_on("blas")
     depends_on("lapack")
     depends_on("mpi", when="+mpi")
     depends_on("libxsmm@1.11:~header-only", when="smm=libxsmm")
 
-    depends_on("cmake@3.17:", type="build", when="@2.1:")
     depends_on("cmake@3.10:", type="build")
+    depends_on("cmake@3.12:", type="build", when="@2.1:")
+    depends_on("cmake@3.17:", type="build", when="@2.2:")
+    depends_on("cmake@3.22:", type="build", when="@2.3:")
+
     depends_on("py-fypp", type="build")
+    depends_on("py-fypp@3.1:", type="build", when="@2.6:")
     depends_on("pkgconfig", type="build")
     depends_on("python@3.6:", type="build", when="+cuda")
 
@@ -65,7 +71,7 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
     # for optimal kernels. Note that we don't override the parent class arch
     # properties, since the parent class defines constraints for different archs
     # Instead just mark all unsupported cuda archs as conflicting.
-    dbcsr_cuda_archs = ("35", "37", "60", "70")
+    dbcsr_cuda_archs = ("35", "37", "60", "70", "80")
     cuda_msg = "dbcsr only supports cuda_arch {0}".format(dbcsr_cuda_archs)
 
     for arch in CudaPackage.cuda_arch_values:
@@ -74,7 +80,7 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
 
     conflicts("+cuda", when="cuda_arch=none", msg=cuda_msg)
 
-    dbcsr_amdgpu_targets = "gfx906"
+    dbcsr_amdgpu_targets = {"gfx906", "gfx910", "gfx90a", "gfx90a:xnack-", "gfx90a:xnack+"}
     amd_msg = "DBCSR only supports amdgpu_target {0}".format(dbcsr_amdgpu_targets)
 
     for arch in ROCmPackage.amdgpu_targets:
@@ -124,13 +130,9 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
         if self.spec.satisfies("+cuda"):
             cuda_arch = self.spec.variants["cuda_arch"].value[0]
 
-            gpu_map = {"35": "K40", "37": "K80", "60": "P100", "70": "V100"}
-
-            if "@2.3:" in spec:
-                gpu_map["80"] = "A100"
+            gpu_map = {"35": "K40", "37": "K80", "60": "P100", "70": "V100", "80": "A100"}
 
             gpuver = gpu_map[cuda_arch]
-
             if cuda_arch == "35" and self.spec.satisfies("+cuda_arch_35_k20x"):
                 gpuver = "K20X"
 
@@ -138,14 +140,22 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
 
         if self.spec.satisfies("+rocm"):
             amd_arch = self.spec.variants["amdgpu_target"].value[0]
-
-            gpuver = {"gfx906": "Mi50"}[amd_arch]
+            gpuver = {
+                "gfx906": "Mi50",
+                "gfx908": "Mi100",
+                "gfx90a": "Mi250",
+                "gfx90a:xnack-": "Mi250",
+                "gfx90a:xnack+": "Mi250",
+            }[amd_arch]
 
             args += ["-DWITH_GPU={0}".format(gpuver), "-DUSE_ACCEL=hip"]
 
         if self.spec.satisfies("+opencl"):
             args += ["-DUSE_ACCEL=opencl"]
 
+        if self.spec.satisfies("+mpi_f08"):
+            args += ["-DUSE_MPI_F08=ON"]
+
         return args
 
     def check(self):