ELSI: improve package (#44717)

* Spglib: add version 2.4.0

* DLA-Future: fix +test option

* elsi

* elsi improvements

* [@spackbot] updating style on behalf of RMeli

* remove test variants

* fix ntpoly and and use externals as default

---------

Co-authored-by: RMeli <RMeli@users.noreply.github.com>

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

@@ -7,7 +7,7 @@
 from spack.package import *
 
 
-class Elsi(CMakePackage):
+class Elsi(CMakePackage, CudaPackage):
     """ELSI provides a unified interface for electronic structure
     codes to a variety of eigenvalue solvers."""
 
@@ -31,29 +31,56 @@ class Elsi(CMakePackage):
     )
     variant("enable_pexsi", default=False, description="Enable PEXSI support")
     variant("enable_sips", default=False, description="Enable SLEPc-SIPs support")
-    variant("use_external_elpa", default=False, description="Build ELPA using SPACK")
-    variant("use_external_ntpoly", default=False, description="Build NTPoly using SPACK")
-    variant("use_external_omm", default=False, description="Use external libOMM and MatrixSwitch")
-    variant("use_external_superlu", default=False, description="Use external SuperLU DIST")
+    variant("use_external_elpa", default=True, description="Build ELPA using SPACK")
+    variant("use_external_ntpoly", default=True, description="Build NTPoly using SPACK")
+    variant("use_external_superlu", default=True, description="Use external SuperLU DIST")
     variant(
         "use_mpi_iallgather", default=True, description="Use non-blocking collective MPI functions"
     )
+    variant(
+        "internal_elpa_version",
+        default="2024",
+        values=("2024", "2023_11", "2023", "2021", "2020"),
+        description="Internal ELPA version",
+        multi=False,
+    )
 
     # Basic dependencies
     depends_on("blas", type="link")
     depends_on("lapack", type="link")
-    depends_on("cmake", type="build")
-    depends_on("mpi")
     depends_on("scalapack", type="link")
+    depends_on("mpi")
 
     # Library dependencies
-    depends_on("elpa", when="+use_external_elpa")
+    with when("+use_external_elpa"):
+        depends_on("elpa+cuda", when="+cuda")
+        depends_on("elpa~cuda", when="~cuda")
     depends_on("ntpoly", when="+use_external_ntpoly")
-    depends_on("slepc", when="+enable_sips")
-    depends_on("petsc", when="+enable_sips")
-    depends_on("superlu-dist", when="+use_external_superlu")
+    with when("+enable_sips"):
+        depends_on("slepc+cuda", when="+cuda")
+        depends_on("slepc~cuda", when="~cuda")
+        depends_on("petsc+cuda", when="+cuda")
+        depends_on("petsc~cuda", when="~cuda")
+    with when("+use_external_superlu"):
+        depends_on("superlu-dist+cuda", when="+cuda")
+        depends_on("superlu-dist~cuda", when="~cuda")
 
     def cmake_args(self):
+        libs_names = ["scalapack", "lapack", "blas"]
+
+        # External libraries
+        if self.spec.satisfies("+use_external_elpa"):
+            libs_names.append("elpa")
+        if self.spec.satisfies("+use_external_ntpoly"):
+            libs_names.append("ntpoly")
+        if self.spec.satisfies("+use_external_superlu"):
+            libs_names.append("superlu-dist")
+
+        lib_paths, libs = [], []
+        for lib in libs_names:
+            lib_paths.extend(self.spec[lib].libs.directories)
+            libs.extend(self.spec[lib].libs.names)
+
         args = [
             # Compiler Information (ELSI wants these explicitly set)
             self.define("CMAKE_Fortran_COMPILER", self.spec["mpi"].mpifc),
@@ -64,9 +91,14 @@ def cmake_args(self):
             self.define_from_variant("ENABLE_SIPS", "enable_sips"),
             self.define_from_variant("USE_EXTERNAL_ELPA", "use_external_elpa"),
             self.define_from_variant("USE_EXTERNAL_NTPOLY", "use_external_ntpoly"),
-            self.define_from_variant("USE_EXTERNAL_OMM", "use_external_omm"),
             self.define_from_variant("USE_EXTERNAL_SUPERLU", "use_external_superlu"),
             self.define_from_variant("USE_MPI_IALLGATHER", "use_mpi_iallgather"),
+            self.define("ENABLE_TESTS", self.run_tests),
+            self.define("ENABLE_C_TESTS", self.run_tests),
+            self.define_from_variant("USE_GPU_CUDA", "cuda"),
+            self.define("LIB_PATHS", ";".join(lib_paths)),
+            self.define("LIBS", ";".join(libs)),
+            self.define(f"USE_ELPA_{self.spec.variants['internal_elpa_version'].value}", True),
         ]
 
         if self.spec.variants["elpa2_kernel"].value != "none":

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

@@ -23,13 +23,22 @@ class Ntpoly(CMakePackage):
     version("3.1.0", sha256="71cd6827f20c68e384555dbcfc85422d0690e21d21d7b5d4f7375544a2755271")
     version("2.3.1", sha256="af8c7690321607fbdee9671b9cb3acbed945148014e0541435858cf82bfd887e")
 
+    variant("shared", default=True, description="Build shared libraries.")
+
     depends_on("cmake", type="build")
     depends_on("blas", type="link")
     depends_on("mpi@3")
 
     def cmake_args(self):
-        args = ["-DNOSWIG=Yes"]
+        args = ["-DNOSWIG=Yes", self.define_from_variant("BUILD_SHARED_LIBS", "shared")]
+
         if self.spec.satisfies("%fj"):
             args.append("-DCMAKE_Fortran_MODDIR_FLAG=-M")
 
         return args
+
+    @property
+    def libs(self):
+        return find_libraries(
+            ["libNTPoly", "libNTPolyCPP", "libNTPolyWrapper"], root=self.home, recursive=True
+        )