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dftbplus: Update and add upstream maintainer (spack#33243)
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* dftbp: Update and add upstream maintainer
* dftbp: Trust in the hybrid cmake builds
* dftbp: Handle scalapack better
* dftbp: Refactor as per review
* dftbp: Build shared for python
* dftbp: Address review comments
* dftbp: Add another maintainer
* dftp: Fix typo
* dftbp: Arpack for serial builds only
* dftbp: Update option docs
* dftbp: Update documentation for elsi
* dftbp: Add comment for context
* dftbp: Tighter bounds on python
* dftbp: Add negf only when shared
* dftbp: Fix typo
* dftbp: Update sha256
* dftpb: Add when directive for cmake and ninja
* dftbp: Enforce comment

---------

Co-authored-by: Tamara Dahlgren <dahlgren1@llnl.gov>
Co-authored-by: awvwgk <awvwgk@users.noreply.github.com>
Co-authored-by: iamashwin99 <iamashwin99@users.noreply.github.com>
Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>
Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
Co-authored-by: tldahlgren <tldahlgren@users.noreply.github.com>
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@HaoZeke @tldahlgren
@awvwgk @iamashwin99 @RikkiButler20
7 people authored and RikkiButler20 committed Jan 30, 2024
1 parent c3cf683 commit 3eeb8b3
Showing 1 changed file with 179 additions and 27 deletions.
206 changes: 179 additions & 27 deletions var/spack/repos/builtin/packages/dftbplus/package.py
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#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)

import os

from spack.package import *


class Dftbplus(MakefilePackage):
class Dftbplus(CMakePackage, 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"
url = "https://github.com/dftbplus/dftbplus/releases/download/22.1/dftbplus-22.1.tar.xz"
git = "https://github.com/dftbplus/dftbplus.git"

version("19.1", sha256="4d07f5c6102f06999d8cfdb1d17f5b59f9f2b804697f14b3bc562e3ea094b8a8")
maintainers = ["HaoZeke", "aradi", "iamashwin99"]
generator = "Ninja"

resource(
name="slakos",
url="https://github.com/dftbplus/testparams/archive/dftbplus-18.2.tar.gz",
sha256="bd191b3d240c1a81a8754a365e53a78b581fc92eb074dd5beb8b56a669a8d3d1",
destination="external/slakos",
when="@18.2:",
build_system(
conditional("cmake", when="@20.1:"),
conditional("makefile", when="@:19.1"),
default="cmake",
)

variant("mpi", default=True, description="Build an MPI-paralelised version of the code.")
version("main", branch="main")
version("22.1", sha256="02daca6f4c6372656598f3ba0311110c8e473c87c8d934d7bb276feaa4cc1c82")
version("21.2", sha256="fbeb0e0ea93ab4dc4450f298ec712d2cf991f19f621badf57dae05f0e43b5906")
version("21.1", sha256="8c1eb8a38f72c421e2ae20118a6db3a656fa84e8b180ef387e549a73ae77f970")
version("20.2.1", sha256="95cc85fdb08bd57ca013bd09f4f902303720e17d015a5fab2d4db63fcb6d9cb3")
version("20.2", sha256="eafd219159d600624041658046c89db539ceb0c1d2988b72321c80d9b992c9bf")
version("20.1", sha256="04c2b906b8670937c8ddd9c5fb68e7e9921b464840cf54aa3d698db98167d0b7")
version(
"19.1",
deprecated=True,
sha256="78f45ef0571c78cf732a5493d32830455a832fa05ebcad43098895e46ad8d220",
)

variant(
"gpu",
"api",
default=True,
description="Whether public API should be included and the DFTB+ library installed.",
)
variant(
"arpack",
default=False,
description="Use the MAGMA library " "for GPU accelerated computation",
description="Whether the ARPACK library should be included (needed for TD-DFTB).",
when="~mpi",
)
variant(
"chimes",
default=False,
when="@21.2:",
description="Whether repulsive corrections" "via the ChIMES library should be enabled.",
)

variant(
"elsi",
default=False,
description="Use the ELSI library for large scale systems. "
"Only has any effect if you build with '+mpi'",
when="+mpi",
)
variant(
"gpu",
default=False,
description="Use the MAGMA library " "for GPU accelerated computation",
)
variant(
"mbd",
default=False,
when="@21.1:",
description="Whether DFTB+ should be built with many-body-dispersion support.",
)
variant("mpi", default=False, description="Whether DFTB+ should support MPI-parallelism.")
variant(
"openmp",
default=True,
description="Whether OpenMP thread parallisation should be enabled.",
)
variant(
"plumed",
default=False,
when="@20.1:",
description="Whether metadynamics via the PLUMED2 library should be allowed.",
)
variant("poisson", default=False, description="Whether the Poisson-solver should be included.")
variant(
"python",
default=False,
description="Whether the Python components of DFTB+ should be tested and installed.",
)
variant(
"sdftd3",
default=False,
when="@21.2:",
description="Whether the s-dftd3 library should be included",
)

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,
when="+shared",
description="Whether transport via libNEGF should be included. "
"Only affects parallel build. "
"(serial version is built without libNEGF/transport)",
)
variant(
"tblite",
default=False,
when="@21.2:",
description="Whether xTB support should be included via tblite.",
)

variant("shared", default=False, description="Most often for the Python wrappers.")

variant(
"dftd3",
default=False,
when="@:19.1",
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("cmake@3.16:", type="build", when="@20.1:")
depends_on("ninja@1.10", type="build", when="@20.1:")

depends_on("blas", when="-mpi")
depends_on("lapack", when="-mpi")

depends_on("arpack-ng", when="+arpack~mpi")
depends_on("simple-dftd3", when="+sdftd3")
depends_on("elsi", when="+elsi")
depends_on("magma", when="+gpu")
depends_on("arpack-ng", when="+arpack")
depends_on("mpi", when="+mpi")
depends_on("plumed", when="+plumed")
depends_on("scalapack", when="+mpi")
depends_on("python@3.2:", type=("build", "run"))
depends_on("py-numpy", type=("build", "run")) # for tests
# Only for 19.1
depends_on("dftd3-lib@0.9.2", when="+dftd3")

# Conflicts
conflicts("+python", when="~shared")
conflicts("-poisson", when="+transport")

# Extensions
extends("python", when="+python")

@when("@19.1") # Only version without CMake
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()
Expand Down Expand Up @@ -160,3 +236,79 @@ def edit(self, spec, prefix):
)

mconfig.filter("WITH_DFTD3 := .*", "WITH_DFTD3 := 1")

def cmake_args(self):
args = [
self.define_from_variant("WITH_OPENMP", "openmp"),
self.define_from_variant("WITH_API", "api"),
self.define_from_variant("WITH_ARPACK", "arpack"),
self.define_from_variant("WITH_CHIMES", "chimes"),
self.define_from_variant("WITH_ELSI", "elsi"),
self.define_from_variant("WITH_GPU", "gpu"),
self.define_from_variant("WITH_MBD", "mbd"),
self.define_from_variant("WITH_MPI", "mpi"),
self.define_from_variant("WITH_PLUMED", "plumed"),
self.define_from_variant("WITH_POISSON", "poisson"),
self.define_from_variant("WITH_PYTHON", "python"),
self.define_from_variant("WITH_SDFTD3", "sdftd3"),
self.define_from_variant("WITH_SOCKETS", "sockets"),
self.define_from_variant("WITH_TBLITE", "tblite"),
self.define_from_variant("WITH_TRANSPORT", "transport"),
self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
]
# SCALAPACK
# Note: dftbplus@20.1 uses plural form of the option names
# (e.g. -DSCALAPACK_LIBRARIES)
# but dftbplus@20.2 onwards uses singular
# (e.g. -DSCALAPACK_LIBRARY)
# and plural form is ignored.
# We set both inorder to be compatible with all versions.
if "+mpi" in self.spec:
# we use scalapack for linear algebra
args.extend(
[
self.define("SCALAPACK_FOUND", "true"),
self.define("SCALAPACK_INCLUDE_DIRS", self.spec["scalapack"].prefix.include),
self.define("SCALAPACK_LIBRARIES", self.spec["scalapack"].libs.joined(";")),
self.define("SCALAPACK_LIBRARY", self.spec["scalapack"].libs.joined(";")),
]
)
else:
# we define the lapack and blas libraries
lapack_libs = self.spec["lapack"].libs.joined(";")
blas_libs = self.spec["blas"].libs.joined(";")
args.extend(
[
self.define("LAPACK_FOUND", True),
self.define("LAPACK_INCLUDE_DIRS", self.spec["lapack"].prefix.include),
self.define("LAPACK_LIBRARIES", lapack_libs),
self.define("LAPACK_LIBRARY", lapack_libs),
self.define("BLAS_FOUND", True),
self.define("BLAS_INCLUDE_DIRS", self.spec["blas"].prefix.include),
self.define("BLAS_LIBRARIES", blas_libs),
self.define("BLAS_LIBRARY", blas_libs),
]
)
if "+python" in self.spec:
args.append(self.define("BUILD_SHARED_LIBS", True))
if self.run_tests:
args.append("-DWITH_UNIT_TESTS=ON")
else:
args.append("-DWITH_UNIT_TESTS=OFF")
return args

@run_after("build")
@on_package_attributes(run_tests=True)
def check_install(self):
"""Run ctest after building binary.
only run the unit tests. If the unit tests fail, the installation throws
a warning."""

with working_dir(self.build_directory):
try:
ctest("")
except ProcessError:
warn = "Unit tests failed.\n"
warn += "Please report this failure to:\n"
warn += "https://github.com/dftbplus/dftbplus/issues"
tty.msg(warn)

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