sync package.py with upstream spack (#904)

* sync package.py with upstream spack * remove unused files * update github actions to v4 * fix build flags --------- Co-authored-by: Anton Kozhevnikov <toxa81@gmail.com>
electronic-structure · Oct 19, 2023 · 307c890 · 307c890
1 parent ea581c1
commit 307c890
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diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -14,14 +14,14 @@ jobs:
     env:
       DEVSPEC: sirius@develop %gcc +python +memory_pool +tests +apps +vdwxc +scalapack +fortran build_type=RelWithDebInfo ^openblas ^mpich
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - name: Configure SIRIUS
         run: |
           spack spec -I $DEVSPEC
           cd ${GITHUB_WORKSPACE}
           mkdir build
           cd build
-          spack --color always build-env $DEVSPEC -- cmake .. -DSIRIUS_USE_SCALAPACK=1 -DSIRIUS_USE_VDWXC=1 -DBUILD_TESTING=1 -DCREATE_FORTRAN_BINDINGS=1 -DCREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_INSTALL_PREFIX=${GITHUB_WORKSPACE}/sirius_install
+          spack --color always build-env $DEVSPEC -- cmake .. -DSIRIUS_USE_SCALAPACK=1 -DSIRIUS_USE_VDWXC=1 -DBUILD_TESTING=1 -DSIRIUS_CREATE_FORTRAN_BINDINGS=1 -DSIRIUS_CREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_INSTALL_PREFIX=${GITHUB_WORKSPACE}/sirius_install
       - name: Build SIRIUS
         run: |
           cd ${GITHUB_WORKSPACE}/build
@@ -51,14 +51,14 @@ jobs:
     env:
       DEVSPEC: sirius@develop %gcc +python +cuda +tests +apps +vdwxc +scalapack +fortran build_type=RelWithDebInfo ^openblas ^mpich
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - name: Configure SIRIUS
         run: |
           spack spec -I $DEVSPEC
           cd ${GITHUB_WORKSPACE}
           mkdir build
           cd build
-          spack --color always build-env $DEVSPEC -- cmake .. -DSIRIUS_USE_SCALAPACK=1 -DSIRIUS_USE_CUDA=1 -DSIRIUS_USE_VDWXC=1 -DBUILD_TESTING=1 -DCREATE_FORTRAN_BINDINGS=1 -DCREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo
+          spack --color always build-env $DEVSPEC -- cmake .. -DSIRIUS_USE_SCALAPACK=1 -DSIRIUS_USE_CUDA=1 -DSIRIUS_USE_VDWXC=1 -DBUILD_TESTING=1 -DSIRIUS_CREATE_FORTRAN_BINDINGS=1 -DSIRIUS_CREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo
       - name: Build SIRIUS
         run: |
           cd ${GITHUB_WORKSPACE}/build

diff --git a/spack/packages/sirius/cmake-fix-shared-library-installation.patch b/spack/packages/sirius/cmake-fix-shared-library-installation.patch
diff --git a/spack/packages/sirius/link-libraries-fortran.patch b/spack/packages/sirius/link-libraries-fortran.patch
diff --git a/spack/packages/sirius/package.py b/spack/packages/sirius/package.py
@@ -23,55 +23,43 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
 
     version("7.4.3", sha256="015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec")
     version("7.4.0", sha256="f9360a695a1e786d8cb9d6702c82dd95144a530c4fa7e8115791c7d1e92b020b")
+    version("7.3.2", sha256="a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7")
+    version("7.3.1", sha256="8bf9848b8ebf0b43797fd359adf8c84f00822de4eb677e3049f22baa72735e98")
+    version("7.3.0", sha256="69b5cf356adbe181be6c919032859c4e0160901ff42a885d7e7ea0f38cc772e2")
     version(
-            "7.3.2",
-            sha256="a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7",
-            deprecated=True
-    )
-    version(
-            "7.3.1",
-            sha256="8bf9848b8ebf0b43797fd359adf8c84f00822de4eb677e3049f22baa72735e98",
-            deprecated=True
-    )
-    version(
-            "7.3.0",
-            sha256="69b5cf356adbe181be6c919032859c4e0160901ff42a885d7e7ea0f38cc772e2",
-            deprecated=True
-    )
-    version(
-            "7.2.7",
-            sha256="929bf7f131a4847624858b9c4295532c24b0c06f6dcef5453c0dfc33fb78eb03",
-            deprecated=True
+        "7.2.7",
+        sha256="929bf7f131a4847624858b9c4295532c24b0c06f6dcef5453c0dfc33fb78eb03",
+        deprecated=True,
     )
     version(
-            "7.2.6",
-            sha256="e751fd46cdc7c481ab23b0839d3f27fb00b75dc61dc22a650c92fe8e35336e3a",
-            deprecated=True
+        "7.2.6",
+        sha256="e751fd46cdc7c481ab23b0839d3f27fb00b75dc61dc22a650c92fe8e35336e3a",
+        deprecated=True,
     )
     version(
-            "7.2.5",
-            sha256="794e03d4da91025f77542d3d593d87a8c74e980394f658a0210a4fd91c011f22",
-            deprecated=True
+        "7.2.5",
+        sha256="794e03d4da91025f77542d3d593d87a8c74e980394f658a0210a4fd91c011f22",
+        deprecated=True,
     )
     version(
-            "7.2.4",
-            sha256="aeed0e83b80c3a79a9469e7f3fe10d80ad331795e38dbc3c49cb0308e2bd084d",
-            deprecated=True
+        "7.2.4",
+        sha256="aeed0e83b80c3a79a9469e7f3fe10d80ad331795e38dbc3c49cb0308e2bd084d",
+        deprecated=True,
     )
     version(
-            "7.2.3",
-            sha256="6c10f0e87e50fcc7cdb4d1b2d35e91dba6144de8f111e36c7d08912e5942a906",
-            deprecated=True
+        "7.2.3",
+        sha256="6c10f0e87e50fcc7cdb4d1b2d35e91dba6144de8f111e36c7d08912e5942a906",
+        deprecated=True,
     )
     version(
-            "7.2.1",
-            sha256="01bf6c9893ff471473e13351ca7fdc2ed6c1f4b1bb7afa151909ea7cd6fa0de7",
-            deprecated=True
+        "7.2.1",
+        sha256="01bf6c9893ff471473e13351ca7fdc2ed6c1f4b1bb7afa151909ea7cd6fa0de7",
+        deprecated=True,
     )
     version(
-            "7.2.0",
-            sha256="537800459db8a7553d7aa251c19f3a31f911930194b068bc5bca2dfb2c9b71db",
-            deprecated=True
+        "7.2.0",
+        sha256="537800459db8a7553d7aa251c19f3a31f911930194b068bc5bca2dfb2c9b71db",
+        deprecated=True,
     )
     version(
         "7.0.2",
@@ -184,22 +172,12 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
     depends_on("costa+shared", when="@7.3.2:")
 
     with when("@7.5: +memory_pool"):
-        depends_on("umpire")
+        depends_on("umpire~cuda~rocm", when="~cuda~rocm")
         depends_on("umpire+cuda~device_alloc", when="+cuda")
         depends_on("umpire+rocm~device_alloc", when="+rocm")
 
     patch("mpi_datatypes.patch", when="@:7.2.6")
 
-    @property
-    def libs(self):
-        libraries = []
-
-        libraries += ["libsirius"]
-
-        return find_libraries(
-            libraries, root=self.prefix, shared="+shared" in self.spec, recursive=True
-        )
-
     def cmake_args(self):
         spec = self.spec
 
@@ -219,12 +197,12 @@ def cmake_args(self):
             self.define_from_variant(cm_label + "CREATE_PYTHON_MODULE", "python"),
             self.define_from_variant(cm_label + "USE_CUDA", "cuda"),
             self.define_from_variant(cm_label + "USE_ROCM", "rocm"),
-            self.define_from_variant(cm_label + "BUILD_TESTING", "tests"),
             self.define_from_variant(cm_label + "BUILD_APPS", "apps"),
             self.define_from_variant(cm_label + "BUILD_SHARED_LIBS", "shared"),
             self.define_from_variant(cm_label + "USE_FP32", "single_precision"),
             self.define_from_variant(cm_label + "USE_PROFILER", "profiler"),
             self.define_from_variant(cm_label + "USE_WANNIER90", "wannier90"),
+            self.define_from_variant("BUILD_TESTING", "tests"),
         ]
 
         lapack = spec["lapack"]
@@ -263,18 +241,16 @@ def cmake_args(self):
             args.append(self.define(cm_label + "ELPA_INCLUDE_DIR", elpa_incdir))
 
         if "+cuda" in spec:
-            cuda_arch = self.spec.variants["cuda_arch"].value
+            cuda_arch = spec.variants["cuda_arch"].value
             if cuda_arch[0] != "none":
-                args += [self.define("CMAKE_CUDA_ARCHITECTURES", cuda_arch)]
+                # Make SIRIUS handle it
+                if "@:7.4.3" in spec:
+                    args.append(self.define("CMAKE_CUDA_ARCH", ";".join(cuda_arch)))
+                else:
+                    args.append(self.define("CMAKE_CUDA_ARCHITECTURES", ";".join(cuda_arch)))
 
         if "+rocm" in spec:
             archs = ",".join(self.spec.variants["amdgpu_target"].value)
-            args.extend(
-                [
-                    self.define("HIP_ROOT_DIR", spec["hip"].prefix),
-                    self.define("HIP_HCC_FLAGS", "--amdgpu-target={0}".format(archs)),
-                    self.define("HIP_CXX_COMPILER", self.spec["hip"].hipcc),
-                ]
-            )
+            args.extend([self.define("CMAKE_HIP_ARCHITECTURES", archs)])
 
         return args
diff --git a/spack/packages/sirius/strip-spglib-include-subfolder.patch b/spack/packages/sirius/strip-spglib-include-subfolder.patch