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authorfcannini <fcannini@gmail.com>2020-07-04 10:27:32 -0300
committerGitHub <noreply@github.com>2020-07-04 08:27:32 -0500
commitc797a0611caf8b2788bfa0f9edaadcd89fd8fe23 (patch)
treee0784fafcf539664ecbb987d1a79b9a8ba0c58eb /var
parent04f300064651acf8a3e7721eb95bf2f7337a07b1 (diff)
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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'
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/dftbplus/package.py147
-rw-r--r--var/spack/repos/builtin/packages/dftd3-lib/package.py38
2 files changed, 185 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/dftbplus/package.py b/var/spack/repos/builtin/packages/dftbplus/package.py
new file mode 100644
index 0000000000..a8b313988e
--- /dev/null
+++ b/var/spack/repos/builtin/packages/dftbplus/package.py
@@ -0,0 +1,147 @@
+# Copyright 2013-2020 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)
+
+from spack import *
+import os
+
+
+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')
diff --git a/var/spack/repos/builtin/packages/dftd3-lib/package.py b/var/spack/repos/builtin/packages/dftd3-lib/package.py
new file mode 100644
index 0000000000..793a312342
--- /dev/null
+++ b/var/spack/repos/builtin/packages/dftd3-lib/package.py
@@ -0,0 +1,38 @@
+# Copyright 2013-2020 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)
+
+from spack import *
+
+
+class Dftd3Lib(MakefilePackage):
+ """A dispersion correction for density functionals,
+ Hartree-Fock and semi-empirical quantum chemical methods"""
+
+ homepage = "https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3"
+ url = "https://github.com/dftbplus/dftd3-lib/archive/0.9.2.tar.gz"
+
+ version('0.9.2', sha256='4178f3cf2f3e7e982a7084ec66bac92b4fdf164537d9fc0ada840a11b784f0e0')
+
+ # This fixes a concurrency bug, where make would try to start compiling
+ # the dftd3 target before the lib target ended.
+ # Since the library is small, disabling causes not much harm
+ parallel = False
+
+ def edit(self, spec, prefix):
+ makefile = FileFilter('make.arch')
+ makefile.filter("FC = gfortran", "")
+ makefile.filter("LN = gfortran", "LN = $(FC)")
+
+ def install(self, spec, prefix):
+ mkdir(prefix.lib)
+ mkdir(prefix.bin)
+ mkdir(prefix.include)
+ install("lib/libdftd3.a", prefix.lib)
+ install("prg/dftd3", prefix.bin)
+ install("lib/dftd3_api.mod", prefix.include)
+ install("lib/dftd3_common.mod", prefix.include)
+ install("lib/dftd3_core.mod", prefix.include)
+ install("lib/dftd3_pars.mod", prefix.include)
+ install("lib/dftd3_sizes.mod", prefix.include)