Add dlaf variant to cp2k (#40702)

var/spack/repos/builtin/packages/cp2k/package.py

@@ -83,6 +83,13 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
         description="Enable optimised diagonalisation routines from ELPA",
         when="@6.1:",
     )
+    variant(
+        "dlaf",
+        default=False,
+        description="Enable DLA-Future eigensolver and Cholesky decomposition",
+        # TODO: Pin version when integrated in a release
+        when="@master build_system=cmake",
+    )
     variant(
         "sirius",
         default=False,
@@ -226,6 +233,15 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
         depends_on("elpa@2021.11.001:", when="@9.1:")
         depends_on("elpa@2023.05.001:", when="@2023.2:")
 
+    with when("+dlaf"):
+        conflicts(
+            "~mpi", msg="DLA-Future requires MPI. Only the distributed eigensolver is available."
+        )
+        depends_on("dla-future@0.2.1: +scalapack")
+        depends_on("dla-future ~cuda~rocm", when="~cuda~rocm")
+        depends_on("dla-future +cuda", when="+cuda")
+        depends_on("dla-future +rocm", when="+rocm")
+
     with when("+plumed"):
         depends_on("plumed+shared")
         depends_on("plumed+mpi", when="+mpi")
@@ -945,6 +961,7 @@ def cmake_args(self):
         args += [
             self.define_from_variant("CP2K_ENABLE_REGTESTS", "enable_regtests"),
             self.define_from_variant("CP2K_USE_ELPA", "elpa"),
+            self.define_from_variant("CP2K_USE_DLAF", "dlaf"),
             self.define_from_variant("CP2K_USE_LIBINT2", "libint"),
             self.define_from_variant("CP2K_USE_SIRIUS", "sirius"),
             self.define_from_variant("CP2K_USE_SPLA", "spla"),