New Package: ELSI (#11605)

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

@@ -0,0 +1,108 @@
+# Copyright 2013-2019 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+# See the Spack documentation for more information on packaging.
+# ----------------------------------------------------------------------------
+
+from spack import *
+
+
+class Elsi(CMakePackage):
+    """ELSI provides a unified interface for electronic structure
+    codes to a variety of eigenvalue solvers."""
+
+    homepage = "https://wordpress.elsi-interchange.org/"
+    url      = "http://wordpress.elsi-interchange.org/wp-content/uploads/2019/03/elsi-2.2.1.tar.gz"
+
+    version('2.2.1', sha256='5b4b2e8fa4b3b68131fe02cc1803a884039b89a1b1138af474af66453bec0b4d')
+
+    # Variants (translation of cmake options)
+    variant(
+        'add_underscore', default=True,
+        description="Suffix C functions with an underscore"
+    )
+    variant(
+        'elpa2_kernel', default="none", description="ELPA2 Kernel",
+        values=('BGQ', 'AVX', 'AVX2', 'AVX512'), multi=False
+    )
+    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_mpi_iallgather', default=True,
+        description="Use non-blocking collective MPI functions"
+    )
+
+    # 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")
+
+    # Library dependencies
+    depends_on('elpa', when='+use_external_elpa')
+    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')
+
+    def cmake_args(self):
+        from os.path import dirname
+
+        args = []
+
+        # Compiler Information
+        # (ELSI wants these explicitly set)
+        args += ["-DCMAKE_Fortran_COMPILER=" + self.spec["mpi"].mpifc]
+        args += ["-DCMAKE_C_COMPILER=" + self.spec["mpi"].mpicc]
+        args += ["-DCMAKE_CXX_COMPILER=" + self.spec["mpi"].mpicxx]
+
+        # Handle the various variants
+        if "-add_underscore" in self.spec:
+            args += ["-DADD_UNDERSCORE=OFF"]
+        if "elpa2_kernel" in self.spec.variants and \
+                self.spec.variants["elpa2_kernel"].value != "none":
+            kernel = self.spec.variants["elpa2_kernel"].value
+            args += ["-DELPA2_KERNEL=" + kernel]
+        if '+enable_pexsi' in self.spec:
+            args += ["-DENABLE_PEXSI=ON"]
+        if '+enable_sips' in self.spec:
+            args += ["-DENABLE_SIPS=ON"]
+        if '+use_external_elpa' in self.spec:
+            args += ["-DUSE_EXTERNAL_ELPA=ON"]
+            # Setup the searchpath for elpa
+            elpa = self.spec['elpa']
+            elpa_module = find(elpa.prefix, 'elpa.mod')
+            args += ["-DINC_PATHS=" + dirname(elpa_module[0])]
+        if '+use_external_ntpoly' in self.spec:
+            args += ["-DUSE_EXTERNAL_NTPOLY=ON"]
+        if '+use_external_omm' in self.spec:
+            args += ["-DUSE_EXTERNAL_OMM=ON"]
+        if '+use_external_superlu' in self.spec:
+            args += ["-DUSE_EXTERNAL_SUPERLU=ON"]
+        if '-use_mpi_iallgather' in self.spec:
+            args += ["-DUSE_MPI_IALLGATHER=OFF"]
+
+        return args