dtfbplus: New package. (#15191)
* dtfbplus: New package. * dftbplus: Addresses @adamjstewart's comments on PR #15191 * dftbplus: Fixes format() calls that slipped in previous commit. * dftbplus: Appease flake8. * dftbplus: Change 'url' and misc. fixes. * Add a resource to do the job of './utils/get_opt_externals'
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147
var/spack/repos/builtin/packages/dftbplus/package.py
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147
var/spack/repos/builtin/packages/dftbplus/package.py
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# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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import os
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class Dftbplus(MakefilePackage):
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"""DFTB+ is an implementation of the
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Density Functional based Tight Binding (DFTB) method,
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containing many extensions to the original method."""
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homepage = "https://www.dftbplus.org"
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url = "https://github.com/dftbplus/dftbplus/archive/19.1.tar.gz"
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version('19.1', sha256='4d07f5c6102f06999d8cfdb1d17f5b59f9f2b804697f14b3bc562e3ea094b8a8')
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resource(name='slakos',
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url='https://github.com/dftbplus/testparams/archive/dftbplus-18.2.tar.gz',
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sha256='bd191b3d240c1a81a8754a365e53a78b581fc92eb074dd5beb8b56a669a8d3d1',
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destination='external/slakos',
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when='@18.2:')
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variant('mpi', default=True,
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description="Build an MPI-paralelised version of the code.")
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variant('gpu', default=False,
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description="Use the MAGMA library "
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"for GPU accelerated computation")
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variant('elsi', default=False,
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description="Use the ELSI library for large scale systems. "
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"Only has any effect if you build with '+mpi'")
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variant('sockets', default=False,
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description="Whether the socket library "
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"(external control) should be linked")
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variant('arpack', default=False,
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description="Use ARPACK for excited state DFTB functionality")
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variant('transport', default=False,
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description="Whether transport via libNEGF should be included. "
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"Only affects parallel build. "
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"(serial version is built without libNEGF/transport)")
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variant('dftd3', default=False,
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description="Use DftD3 dispersion library "
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"(if you need this dispersion model)")
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depends_on('lapack')
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depends_on('blas')
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depends_on('scalapack', when="+mpi")
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depends_on('mpi', when="+mpi")
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depends_on('elsi', when="+elsi")
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depends_on('magma', when="+gpu")
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depends_on('arpack-ng', when="+arpack")
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depends_on('dftd3-lib@0.9.2', when="+dftd3")
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def edit(self, spec, prefix):
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"""
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First, change the ROOT variable, because, for some reason,
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the Makefile and the spack install script run in different directories
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Then, if using GCC, rename the file 'sys/make.x86_64-linux-gnu'
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to make.arch.
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After that, edit the make.arch to point to the dependencies
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And the last thing we do here is to set the installdir
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"""
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dircwd = os.getcwd()
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makefile = FileFilter("makefile")
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makefile.filter("ROOT := .*", "ROOT := {0}".format(dircwd))
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archmake = join_path(".", "sys", "make.x86_64-linux-gnu")
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copy(archmake, join_path(dircwd, "make.arch"))
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march = FileFilter(join_path(dircwd, 'make.arch'))
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mconfig = FileFilter(join_path(dircwd, 'make.config'))
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mconfig.filter('INSTALLDIR := .*', 'INSTALLDIR := {0}'.format(prefix))
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if '+gpu' in self.spec:
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march.filter('MAGMADIR = .*',
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'MAGMADIR = {0}'.format(spec['magma'].prefix))
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mconfig.filter('WITH_GPU := .*', 'WITH_GPU := 1')
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if '+mpi' in self.spec:
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march.filter('SCALAPACKDIR = .*',
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'SCALAPACKDIR = {0}'.format(spec['scalapack'].prefix))
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march.filter('LIB_LAPACK = -l.*',
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'LIB_LAPACK = {0}'.format(spec['blas'].libs.ld_flags))
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march.filter('mpifort', '{0}'.format(spec['mpi'].mpifc))
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mconfig.filter('WITH_MPI := .*', 'WITH_MPI := 1')
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if '+elsi' in self.spec:
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mconfig.filter('WITH_ELSI := .*', 'WITH_ELSI := 1')
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has_pexsi = '+enable_pexsi' in spec['elsi']
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mconfig.filter('WITH_PEXSI := .*', 'WITH_PEXSI := {0}'.format(
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'1' if has_pexsi is True else '0'
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))
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march.filter("ELSIINCDIR .*", "ELSIINCDIR = {0}".format(
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spec['elsi'].prefix.include
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))
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march.filter("ELSIDIR .*",
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"ELSIDIR = {0}".format(spec['elsi'].prefix))
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else:
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march.filter('LIB_LAPACK += -l.*', 'LIB_LAPACK += {0}'.format(
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spec['blas'].libs.ld_flags))
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if '+sockets' in self.spec:
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mconfig.filter('WITH_SOCKETS := .*', 'WITH_SOCKETS := 1')
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if '+transport' in self.spec:
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mconfig.filter('WITH_TRANSPORT := .*', 'WITH_TRANSPORT := 1')
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if '+arpack' in self.spec:
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march.filter('ARPACK_LIBS = .*', 'ARPACK_LIBS = {0}'.format(
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spec['arpack-ng'].libs.ld_flags
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))
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mconfig.filter('WITH_ARPACK := .*', 'WITH_ARPACK := 1')
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if '+dftd3' in self.spec:
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march.filter('COMPILE_DFTD3 = .*', 'COMPILE_DFTD3 = 0')
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march.filter('DFTD3_INCS = .*', 'DFTD3_INCS = -I{0}'.format(
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spec['dftd3-lib'].prefix.include
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))
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march.filter('DFTD3_LIBS = .*',
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'DFTD3_LIBS = -L{0} -ldftd3'.format(
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spec['dftd3-lib'].prefix))
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mconfig.filter('WITH_DFTD3 := .*', 'WITH_DFTD3 := 1')
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38
var/spack/repos/builtin/packages/dftd3-lib/package.py
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var/spack/repos/builtin/packages/dftd3-lib/package.py
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# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack import *
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class Dftd3Lib(MakefilePackage):
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"""A dispersion correction for density functionals,
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Hartree-Fock and semi-empirical quantum chemical methods"""
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homepage = "https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3"
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url = "https://github.com/dftbplus/dftd3-lib/archive/0.9.2.tar.gz"
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version('0.9.2', sha256='4178f3cf2f3e7e982a7084ec66bac92b4fdf164537d9fc0ada840a11b784f0e0')
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# This fixes a concurrency bug, where make would try to start compiling
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# the dftd3 target before the lib target ended.
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# Since the library is small, disabling causes not much harm
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parallel = False
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def edit(self, spec, prefix):
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makefile = FileFilter('make.arch')
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makefile.filter("FC = gfortran", "")
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makefile.filter("LN = gfortran", "LN = $(FC)")
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def install(self, spec, prefix):
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mkdir(prefix.lib)
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mkdir(prefix.bin)
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mkdir(prefix.include)
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install("lib/libdftd3.a", prefix.lib)
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install("prg/dftd3", prefix.bin)
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install("lib/dftd3_api.mod", prefix.include)
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install("lib/dftd3_common.mod", prefix.include)
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install("lib/dftd3_core.mod", prefix.include)
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install("lib/dftd3_pars.mod", prefix.include)
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install("lib/dftd3_sizes.mod", prefix.include)
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