summaryrefslogtreecommitdiff
path: root/var
diff options
context:
space:
mode:
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/dftbplus/package.py206
1 files changed, 179 insertions, 27 deletions
diff --git a/var/spack/repos/builtin/packages/dftbplus/package.py b/var/spack/repos/builtin/packages/dftbplus/package.py
index 0a219dd183..43b97cd854 100644
--- a/var/spack/repos/builtin/packages/dftbplus/package.py
+++ b/var/spack/repos/builtin/packages/dftbplus/package.py
@@ -3,85 +3,161 @@
#
# 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()
@@ -160,3 +236,79 @@ class Dftbplus(MakefilePackage):
)
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)
generated by cgit v1.2.3-70-g09d2 (git 2.46.0) at 2024-11-18 12:55:32 +0000