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authorwilliam-dawson <william.d.f.dawson@gmail.com>2019-06-19 10:30:58 +0900
committerPeter Scheibel <scheibel1@llnl.gov>2019-06-18 18:30:57 -0700
commitde2e088d43710a688ad9e5d0c51f9f2765d818ef (patch)
tree168deb4cee06088f25207328b78cd8cb374e676e /var
parent9a4917644a7c744c2ad19f94ef3930aceedb179c (diff)
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New Package: ELSI (#11605)
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/elsi/package.py108
1 files changed, 108 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/elsi/package.py b/var/spack/repos/builtin/packages/elsi/package.py
new file mode 100644
index 0000000000..8d28f15133
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+++ b/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