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'

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)