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# Copyright 2013-2021 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 = "https://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=('none', '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
spec = self.spec
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"]
# Only when using fujitsu compiler
if spec.satisfies('%fj'):
args += ["-DCMAKE_Fortran_MODDIR_FLAG=-M"]
return args
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