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# Copyright 2013-2022 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)
import os
from spack.package import *
class Dftbplus(MakefilePackage):
"""DFTB+ is an implementation of the
Density Functional based Tight Binding (DFTB) method,
containing many extensions to the original method."""
homepage = "https://www.dftbplus.org"
url = "https://github.com/dftbplus/dftbplus/archive/19.1.tar.gz"
version('19.1', sha256='4d07f5c6102f06999d8cfdb1d17f5b59f9f2b804697f14b3bc562e3ea094b8a8')
resource(name='slakos',
url='https://github.com/dftbplus/testparams/archive/dftbplus-18.2.tar.gz',
sha256='bd191b3d240c1a81a8754a365e53a78b581fc92eb074dd5beb8b56a669a8d3d1',
destination='external/slakos',
when='@18.2:')
variant('mpi', default=True,
description="Build an MPI-paralelised version of the code.")
variant('gpu', default=False,
description="Use the MAGMA library "
"for GPU accelerated computation")
variant('elsi', default=False,
description="Use the ELSI library for large scale systems. "
"Only has any effect if you build with '+mpi'")
variant('sockets', default=False,
description="Whether the socket library "
"(external control) should be linked")
variant('arpack', default=False,
description="Use ARPACK for excited state DFTB functionality")
variant('transport', default=False,
description="Whether transport via libNEGF should be included. "
"Only affects parallel build. "
"(serial version is built without libNEGF/transport)")
variant('dftd3', default=False,
description="Use DftD3 dispersion library "
"(if you need this dispersion model)")
depends_on('lapack')
depends_on('blas')
depends_on('scalapack', when="+mpi")
depends_on('mpi', when="+mpi")
depends_on('elsi', when="+elsi")
depends_on('magma', when="+gpu")
depends_on('arpack-ng', when="+arpack")
depends_on('dftd3-lib@0.9.2', when="+dftd3")
def edit(self, spec, prefix):
"""
First, change the ROOT variable, because, for some reason,
the Makefile and the spack install script run in different directories
Then, if using GCC, rename the file 'sys/make.x86_64-linux-gnu'
to make.arch.
After that, edit the make.arch to point to the dependencies
And the last thing we do here is to set the installdir
"""
dircwd = os.getcwd()
makefile = FileFilter("makefile")
makefile.filter("ROOT := .*", "ROOT := {0}".format(dircwd))
archmake = join_path(".", "sys", "make.x86_64-linux-gnu")
copy(archmake, join_path(dircwd, "make.arch"))
march = FileFilter(join_path(dircwd, 'make.arch'))
mconfig = FileFilter(join_path(dircwd, 'make.config'))
mconfig.filter('INSTALLDIR := .*', 'INSTALLDIR := {0}'.format(prefix))
if '+gpu' in self.spec:
march.filter('MAGMADIR = .*',
'MAGMADIR = {0}'.format(spec['magma'].prefix))
mconfig.filter('WITH_GPU := .*', 'WITH_GPU := 1')
if '+mpi' in self.spec:
march.filter('SCALAPACKDIR = .*',
'SCALAPACKDIR = {0}'.format(spec['scalapack'].prefix))
march.filter('LIB_LAPACK = -l.*',
'LIB_LAPACK = {0}'.format(spec['blas'].libs.ld_flags))
march.filter('mpifort', '{0}'.format(spec['mpi'].mpifc))
mconfig.filter('WITH_MPI := .*', 'WITH_MPI := 1')
if '+elsi' in self.spec:
mconfig.filter('WITH_ELSI := .*', 'WITH_ELSI := 1')
has_pexsi = '+enable_pexsi' in spec['elsi']
mconfig.filter('WITH_PEXSI := .*', 'WITH_PEXSI := {0}'.format(
'1' if has_pexsi is True else '0'
))
march.filter("ELSIINCDIR .*", "ELSIINCDIR = {0}".format(
spec['elsi'].prefix.include
))
march.filter("ELSIDIR .*",
"ELSIDIR = {0}".format(spec['elsi'].prefix))
else:
march.filter('LIB_LAPACK += -l.*', 'LIB_LAPACK += {0}'.format(
spec['blas'].libs.ld_flags))
if '+sockets' in self.spec:
mconfig.filter('WITH_SOCKETS := .*', 'WITH_SOCKETS := 1')
if '+transport' in self.spec:
mconfig.filter('WITH_TRANSPORT := .*', 'WITH_TRANSPORT := 1')
if '+arpack' in self.spec:
march.filter('ARPACK_LIBS = .*', 'ARPACK_LIBS = {0}'.format(
spec['arpack-ng'].libs.ld_flags
))
mconfig.filter('WITH_ARPACK := .*', 'WITH_ARPACK := 1')
if '+dftd3' in self.spec:
march.filter('COMPILE_DFTD3 = .*', 'COMPILE_DFTD3 = 0')
march.filter('DFTD3_INCS = .*', 'DFTD3_INCS = -I{0}'.format(
spec['dftd3-lib'].prefix.include
))
march.filter('DFTD3_LIBS = .*',
'DFTD3_LIBS = -L{0} -ldftd3'.format(
spec['dftd3-lib'].prefix))
mconfig.filter('WITH_DFTD3 := .*', 'WITH_DFTD3 := 1')
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