From bb5c2d791a0e31313b5e8d932fbea1a872895582 Mon Sep 17 00:00:00 2001
From: Simon Pintarelli <simon.pintarelli@cscs.ch>
Date: Tue, 9 May 2023 15:32:56 +0200
Subject: [PATCH] update spack recipe

---
 spack/packages/nlcglib/package.py | 72 +++++++++++++++++++------------
 1 file changed, 44 insertions(+), 28 deletions(-)

diff --git a/spack/packages/nlcglib/package.py b/spack/packages/nlcglib/package.py
index 9146973..41003e1 100644
--- a/spack/packages/nlcglib/package.py
+++ b/spack/packages/nlcglib/package.py
@@ -6,7 +6,7 @@
 from spack.package import *
 
 
-class Nlcglib(CMakePackage, CudaPackage,  ROCmPackage):
+class Nlcglib(CMakePackage, CudaPackage, ROCmPackage):
     """Nonlinear CG methods for wave-function optimization in DFT."""
 
     homepage = "https://github.com/simonpintarelli/nlcglib"
@@ -16,13 +16,31 @@ class Nlcglib(CMakePackage, CudaPackage,  ROCmPackage):
     maintainers = ["simonpintarelli"]
 
     version("develop", branch="develop")
+    version("master", branch="master")
+    version("0.9", sha256="8d5bc6b85ee714fb3d6480f767e7f43e5e7d569116cf60e48f533a7f50a37a08")
 
     variant("openmp", default=True)
     variant("tests", default=False)
-    variant("build_type",
-            default="Release",
-            description="CMake build type",
-            values=("Debug", "Release", "RelWithDebInfo"))
+    variant(
+        "build_type",
+        default="Release",
+        description="CMake build type",
+        values=("Debug", "Release", "RelWithDebInfo"),
+    )
+
+    depends_on("cmake@3.21:", type="build")
+    depends_on("mpi")
+    depends_on("lapack")
+
+    depends_on("kokkos~cuda~rocm", when="~cuda~rocm")
+    depends_on("kokkos+openmp", when="+openmp")
+
+    depends_on("googletest", type="build", when="+tests")
+    depends_on("nlohmann-json")
+
+    with when("@:0.9"):
+        conflicts("+rocm")
+        conflicts("^kokkos@4:")
 
     with when("+rocm"):
         variant("magma", default=True, description="Use magma eigenvalue solver (AMDGPU)")
@@ -35,16 +53,6 @@ class Nlcglib(CMakePackage, CudaPackage,  ROCmPackage):
         depends_on("kokkos+cuda+cuda_lambda+wrapper", when="%gcc")
         depends_on("kokkos+cuda")
 
-    depends_on("cmake@3.21:", type="build")
-    depends_on("mpi")
-    depends_on("lapack")
-
-    depends_on("kokkos")
-    depends_on("kokkos+openmp", when="+openmp")
-
-    depends_on("googletest", type="build", when="+tests")
-    depends_on("nlohmann-json")
-
     def cmake_args(self):
         options = [
             self.define_from_variant("USE_OPENMP", "openmp"),
@@ -55,32 +63,40 @@ def cmake_args(self):
         ]
 
         if self.spec["blas"].name in ["intel-mkl", "intel-parallel-studio"]:
-            options.append("-DLAPACK_VENDOR=MKL")
+            options += [self.define("LAPACK_VENDOR", "MKL")]
         elif self.spec["blas"].name in ["intel-oneapi-mkl"]:
-            options.append("-DLAPACK_VENDOR=MKLONEAPI")
+            options += [self.define("LAPACK_VENDOR", "MKLONEAPI")]
         elif self.spec["blas"].name in ["openblas"]:
-            options.append("-DLAPACK_VENDOR=OpenBLAS")
+            options += [self.define("LAPACK_VENDOR", "OpenBLAS")]
         else:
             raise Exception("blas/lapack must be either openblas or mkl.")
 
         if "+cuda%gcc" in self.spec:
-            options.append(
-                "-DCMAKE_CXX_COMPILER=%s" % self.spec["kokkos-nvcc-wrapper"].kokkos_cxx
-            )
+            options += [
+                self.define(
+                    "CMAKE_CXX_COMPILER", "{0}".format(self.spec["kokkos-nvcc-wrapper"].kokkos_cxx)
+                )
+            ]
 
         if "+cuda" in self.spec:
-            cuda_arch = self.spec.variants["cuda_arch"].value
-            if cuda_arch[0] != "none":
-                options += ["-DCMAKE_CUDA_FLAGS=-arch=sm_{0}".format(cuda_arch[0])]
+            cuda_archs = self.spec.variants["cuda_arch"].value
+            if "@:0.9" in self.spec:
+                cuda_flags = " ".join(
+                    ["-gencode arch=compute_{0},code=sm_{0}".format(x) for x in cuda_archs]
+                )
+                options += [self.define("CMAKE_CUDA_FLAGS", cuda_flags)]
+            else:
+                options += [self.define("CMAKE_CUDA_ARCHITECTURES", cuda_archs)]
 
         if "^cuda+allow-unsupported-compilers" in self.spec:
-            options += ["-DCMAKE_CUDA_FLAGS=--allow-unsupported-compiler"]
+            options += [self.define("CMAKE_CUDA_FLAGS", "--allow-unsupported-compiler")]
 
         if "+rocm" in self.spec:
-            options.append(self.define(
-                "CMAKE_CXX_COMPILER", self.spec["hip"].hipcc))
+            options.append(self.define("CMAKE_CXX_COMPILER", self.spec["hip"].hipcc))
             archs = ",".join(self.spec.variants["amdgpu_target"].value)
             options.append("-DHIP_HCC_FLAGS=--amdgpu-target={0}".format(archs))
-            options.append("-DCMAKE_CXX_FLAGS=--amdgpu-target={0} --offload-arch={0}".format(archs))
+            options.append(
+                "-DCMAKE_CXX_FLAGS=--amdgpu-target={0} --offload-arch={0}".format(archs)
+            )
 
         return options