pexsi: add v1.2 and v2.0 (#36049)

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

@@ -3,14 +3,15 @@
 #
 # SPDX-License-Identifier: (Apache-2.0 OR MIT)
 
-
 import inspect
 import os.path
 
+import spack.build_systems.cmake
+import spack.build_systems.makefile
 from spack.package import *
 
 
-class Pexsi(MakefilePackage):
+class Pexsi(MakefilePackage, CMakePackage):
     """The PEXSI library is written in C++, and uses message passing interface
     (MPI) to parallelize the computation on distributed memory computing
     systems and achieve scalability on more than 10,000 processors.
@@ -25,71 +26,98 @@ class Pexsi(MakefilePackage):
     """
 
     homepage = "https://math.berkeley.edu/~linlin/pexsi/index.html"
-    url = "https://math.berkeley.edu/~linlin/pexsi/download/pexsi_v0.9.0.tar.gz"
 
-    # version('1.0', sha256='1574c66fd69ff2a37c6250d65c4df43b57c79822b49bd65662582a0cd5d82f54')
+    build_system(
+        conditional("cmake", when="@1:"), conditional("makefile", when="@0"), default="cmake"
+    )
+    version("2.0.0", sha256="c5c83c2931b2bd0c68a462a49eeec983e78b5aaa1f17dd0454de4e27b91ca11f")
+    version("1.2.0", sha256="8bfad6ec6866c6a29e1cc87fb1c17a39809795e79ede98373c8ba9a3aaf820dd")
     version("0.10.2", sha256="8714c71b76542e096211b537a9cb1ffb2c28f53eea4f5a92f94cc1ca1e7b499f")
     version("0.9.0", sha256="e5efe0c129013392cdac3234e37f1f4fea641c139b1fbea47618b4b839d05029")
 
     depends_on("parmetis")
-    depends_on("superlu-dist@5.1.2:5.3", when="@0.10.2:")
+    depends_on("superlu-dist@5.1.2:5.3", when="@0.10.2:0")
+    depends_on("superlu-dist@:6.1.0", when="@1")  # Upper limit from CP2K toolchain
+    depends_on("superlu-dist@7", when="@2")
 
+    with when("build_system=cmake"):
+        depends_on("cmake@3.10:", type="build")
+        depends_on("cmake@3.17:", type="build", when="@2:")
+
+    variant("openmp", default=False, description="Build with OpenMP support", when="@1.2")
     variant("fortran", default=False, description="Builds the Fortran interface")
 
+    def url_for_version(self, version):
+        if version == Version("0"):
+            return f"https://math.berkeley.edu/~linlin/pexsi/download/pexsi_v{version}.tar.gz"
+
+        return f"https://bitbucket.org/berkeleylab/pexsi/downloads/pexsi_v{version}.tar.gz"
+
+
+class MakefileBuilder(spack.build_systems.makefile.MakefileBuilder):
     parallel = False
 
-    def edit(self, spec, prefix):
+    def edit(self, pkg, spec, prefix):
         substitutions = [
-            ("@MPICC", self.spec["mpi"].mpicc),
+            ("@MPICC", spec["mpi"].mpicc),
-            ("@MPICXX_LIB", self.spec["mpi:cxx"].libs.joined()),
+            ("@MPICXX_LIB", spec["mpi:cxx"].libs.joined()),
-            ("@MPICXX", self.spec["mpi"].mpicxx),
+            ("@MPICXX", spec["mpi"].mpicxx),
-            ("@MPIFC", self.spec["mpi"].mpifc),
+            ("@MPIFC", spec["mpi"].mpifc),
             ("@RANLIB", "ranlib"),
-            ("@PEXSI_STAGE", self.stage.source_path),
+            ("@PEXSI_STAGE", pkg.stage.source_path),
-            ("@SUPERLU_PREFIX", self.spec["superlu-dist"].prefix),
+            ("@SUPERLU_PREFIX", spec["superlu-dist"].prefix),
-            ("@METIS_PREFIX", self.spec["metis"].prefix),
+            ("@METIS_PREFIX", spec["metis"].prefix),
-            ("@PARMETIS_PREFIX", self.spec["parmetis"].prefix),
+            ("@PARMETIS_PREFIX", spec["parmetis"].prefix),
-            ("@LAPACK_PREFIX", self.spec["lapack"].prefix),
+            ("@LAPACK_PREFIX", spec["lapack"].prefix),
-            ("@BLAS_PREFIX", self.spec["blas"].prefix),
+            ("@BLAS_PREFIX", spec["blas"].prefix),
-            ("@LAPACK_LIBS", self.spec["lapack"].libs.joined()),
+            ("@LAPACK_LIBS", spec["lapack"].libs.joined()),
-            ("@BLAS_LIBS", self.spec["blas"].libs.joined()),
+            ("@BLAS_LIBS", spec["blas"].libs.joined()),
             # FIXME : what to do with compiler provided libraries ?
-            ("@STDCXX_LIB", " ".join(self.compiler.stdcxx_libs)),
+            ("@STDCXX_LIB", " ".join(pkg.compiler.stdcxx_libs)),
         ]
 
         fldflags = ""
-        if "@0.9.2" in self.spec:
+        if "@0.9.2" in spec:
             fldflags += " -Wl,--allow-multiple-definition"
 
-        if "^superlu +openmp" in self.spec or "^openblas threads=openmp" in self.spec:
+        if "^superlu +openmp" in spec or "^openblas threads=openmp" in spec:
-            fldflags += " " + self.compiler.openmp_flag
+            fldflags += " " + pkg.compiler.openmp_flag
 
         substitutions.append(("@FLDFLAGS", fldflags.lstrip()))
 
         template = join_path(os.path.dirname(inspect.getmodule(self).__file__), "make.inc")
-        makefile = join_path(self.stage.source_path, "make.inc")
+        makefile = join_path(pkg.stage.source_path, "make.inc")
         copy(template, makefile)
         for key, value in substitutions:
             filter_file(key, value, makefile)
 
-    def build(self, spec, prefix):
+    def build(self, pkg, spec, prefix):
-        super(Pexsi, self).build(spec, prefix)
+        super().build(pkg, spec, prefix)
-        if "+fortran" in self.spec:
+        if "+fortran" in spec:
             make("-C", "fortran")
 
-    def install(self, spec, prefix):
+    def install(self, pkg, spec, prefix):
         # 'make install' does not exist, despite what documentation says
-        mkdirp(self.prefix.lib)
+        mkdirp(pkg.prefix.lib)
 
         install(
-            join_path(self.stage.source_path, "src", "libpexsi_linux.a"),
+            join_path(pkg.stage.source_path, "src", "libpexsi_linux.a"),
-            join_path(self.prefix.lib, "libpexsi.a"),
+            join_path(pkg.prefix.lib, "libpexsi.a"),
         )
 
-        install_tree(join_path(self.stage.source_path, "include"), self.prefix.include)
+        install_tree(join_path(pkg.stage.source_path, "include"), pkg.prefix.include)
 
         # fortran "interface"
-        if "+fortran" in self.spec:
+        if "+fortran" in spec:
             install_tree(
-                join_path(self.stage.source_path, "fortran"), join_path(self.prefix, "fortran")
+                join_path(pkg.stage.source_path, "fortran"), join_path(pkg.prefix, "fortran")
             )
+
+
+class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder):
+    def cmake_args(self):
+        args = [
+            self.define_from_variant("PEXSI_ENABLE_FORTRAN", "fortran"),
+            self.define_from_variant("PEXSI_ENABLE_OPENMP ", "openmp"),
+        ]
+        return args