1a4b07e730
* Replace if ... in spec with spec.satisfies in d* and e* packages * Use virtuals for different mpi implementations in esmf * esmf: ^[virtuals=mpi] mpt * extrae: ^[virtuals=mpi] intel-oneapi-mpi --------- Co-authored-by: Wouter Deconinck <wdconinc@gmail.com>
324 lines
12 KiB
Python
324 lines
12 KiB
Python
# Copyright 2013-2024 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.package import *
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class Dftbplus(CMakePackage, 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/releases/download/22.1/dftbplus-22.1.tar.xz"
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git = "https://github.com/dftbplus/dftbplus.git"
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maintainers("HaoZeke", "aradi", "iamashwin99")
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generator("ninja")
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build_system(
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conditional("cmake", when="@20.1:"),
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conditional("makefile", when="@:19.1"),
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default="cmake",
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)
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license("CC-BY-SA-4.0")
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version("main", branch="main")
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version("24.1", sha256="3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321")
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version("23.1", sha256="e2d0471c2fd3aaf174a9aac44fd8e7de2668d182201779626d6e62754adc4cf9")
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version("22.2", sha256="0140f5f2e24d3071e5e7aede2ed6216a6f46d55216b0d69da17af917c62e98ed")
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version("22.1", sha256="02daca6f4c6372656598f3ba0311110c8e473c87c8d934d7bb276feaa4cc1c82")
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version("21.2", sha256="fbeb0e0ea93ab4dc4450f298ec712d2cf991f19f621badf57dae05f0e43b5906")
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version("21.1", sha256="8c1eb8a38f72c421e2ae20118a6db3a656fa84e8b180ef387e549a73ae77f970")
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version("20.2.1", sha256="95cc85fdb08bd57ca013bd09f4f902303720e17d015a5fab2d4db63fcb6d9cb3")
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version("20.2", sha256="eafd219159d600624041658046c89db539ceb0c1d2988b72321c80d9b992c9bf")
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version("20.1", sha256="04c2b906b8670937c8ddd9c5fb68e7e9921b464840cf54aa3d698db98167d0b7")
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version(
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"19.1",
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deprecated=True,
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sha256="78f45ef0571c78cf732a5493d32830455a832fa05ebcad43098895e46ad8d220",
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)
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depends_on("c", type="build") # generated
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depends_on("cxx", type="build") # generated
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depends_on("fortran", type="build") # generated
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variant(
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"api",
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default=True,
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description="Whether public API should be included and the DFTB+ library installed.",
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)
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variant(
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"arpack",
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default=False,
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description="Whether the ARPACK library should be included (needed for TD-DFTB).",
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when="~mpi",
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)
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variant(
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"chimes",
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default=False,
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when="@21.2:",
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description="Whether repulsive corrections" "via the ChIMES library should be enabled.",
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)
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variant(
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"elsi",
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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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when="+mpi",
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)
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variant(
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"gpu",
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default=False,
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description="Use the MAGMA library " "for GPU accelerated computation",
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)
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variant(
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"mbd",
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default=False,
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when="@21.1:",
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description="Whether DFTB+ should be built with many-body-dispersion support.",
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)
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variant("mpi", default=False, description="Whether DFTB+ should support MPI-parallelism.")
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variant(
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"openmp",
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default=True,
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description="Whether OpenMP thread parallisation should be enabled.",
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)
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variant(
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"plumed",
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default=False,
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when="@20.1:",
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description="Whether metadynamics via the PLUMED2 library should be allowed.",
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)
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variant("poisson", default=False, description="Whether the Poisson-solver should be included.")
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variant(
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"python",
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default=False,
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description="Whether the Python components of DFTB+ should be tested and installed.",
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)
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variant(
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"sdftd3",
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default=False,
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when="@21.2:",
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description="Whether the s-dftd3 library should be included",
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)
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variant(
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"sockets",
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default=False,
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description="Whether the socket library " "(external control) should be linked",
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)
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variant(
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"transport",
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default=False,
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when="+shared",
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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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)
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variant(
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"tblite",
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default=False,
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when="@21.2:",
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description="Whether xTB support should be included via tblite.",
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)
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variant("shared", default=False, description="Most often for the Python wrappers.")
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variant(
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"dftd3",
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default=False,
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when="@:19.1",
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description="Use DftD3 dispersion library " "(if you need this dispersion model)",
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)
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depends_on("cmake@3.16:", type="build", when="@20.1:")
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depends_on("ninja@1.10", type="build", when="@20.1:")
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depends_on("blas", when="-mpi")
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depends_on("lapack", when="-mpi")
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depends_on("arpack-ng", when="+arpack~mpi")
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depends_on("simple-dftd3", when="+sdftd3")
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depends_on("elsi", when="+elsi")
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depends_on("magma", when="+gpu")
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depends_on("mpi", when="+mpi")
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depends_on("plumed", when="+plumed")
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depends_on("scalapack", when="+mpi")
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depends_on("python@3.2:", type=("build", "run"))
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depends_on("py-numpy", type=("build", "run")) # for tests
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# Only for 19.1
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depends_on("dftd3-lib@0.9.2", when="+dftd3")
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# Conflicts
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conflicts("+python", when="~shared")
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conflicts("-poisson", when="+transport")
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# Extensions
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extends("python", when="+python")
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@when("@19.1") # Only version without CMake
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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 self.spec.satisfies("+gpu"):
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march.filter("MAGMADIR = .*", "MAGMADIR = {0}".format(spec["magma"].prefix))
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mconfig.filter("WITH_GPU := .*", "WITH_GPU := 1")
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if self.spec.satisfies("+mpi"):
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march.filter(
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"SCALAPACKDIR = .*", "SCALAPACKDIR = {0}".format(spec["scalapack"].prefix)
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)
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march.filter(
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"LIB_LAPACK = -l.*", "LIB_LAPACK = {0}".format(spec["blas"].libs.ld_flags)
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)
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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 self.spec.satisfies("+elsi"):
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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(
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"WITH_PEXSI := .*",
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"WITH_PEXSI := {0}".format("1" if has_pexsi is True else "0"),
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)
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march.filter(
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"ELSIINCDIR .*", "ELSIINCDIR = {0}".format(spec["elsi"].prefix.include)
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)
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march.filter("ELSIDIR .*", "ELSIDIR = {0}".format(spec["elsi"].prefix))
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else:
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march.filter(
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"LIB_LAPACK += -l.*", "LIB_LAPACK += {0}".format(spec["blas"].libs.ld_flags)
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)
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if self.spec.satisfies("+sockets"):
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mconfig.filter("WITH_SOCKETS := .*", "WITH_SOCKETS := 1")
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if self.spec.satisfies("+transport"):
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mconfig.filter("WITH_TRANSPORT := .*", "WITH_TRANSPORT := 1")
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if self.spec.satisfies("+arpack"):
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march.filter(
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"ARPACK_LIBS = .*", "ARPACK_LIBS = {0}".format(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 self.spec.satisfies("+dftd3"):
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march.filter("COMPILE_DFTD3 = .*", "COMPILE_DFTD3 = 0")
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march.filter(
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"DFTD3_INCS = .*", "DFTD3_INCS = -I{0}".format(spec["dftd3-lib"].prefix.include)
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)
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march.filter(
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"DFTD3_LIBS = .*", "DFTD3_LIBS = -L{0} -ldftd3".format(spec["dftd3-lib"].prefix)
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)
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mconfig.filter("WITH_DFTD3 := .*", "WITH_DFTD3 := 1")
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def cmake_args(self):
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args = [
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self.define_from_variant("WITH_OPENMP", "openmp"),
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self.define_from_variant("WITH_API", "api"),
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self.define_from_variant("WITH_ARPACK", "arpack"),
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self.define_from_variant("WITH_CHIMES", "chimes"),
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self.define_from_variant("WITH_ELSI", "elsi"),
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self.define_from_variant("WITH_GPU", "gpu"),
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self.define_from_variant("WITH_MBD", "mbd"),
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self.define_from_variant("WITH_MPI", "mpi"),
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self.define_from_variant("WITH_PLUMED", "plumed"),
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self.define_from_variant("WITH_POISSON", "poisson"),
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self.define_from_variant("WITH_PYTHON", "python"),
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self.define_from_variant("WITH_SDFTD3", "sdftd3"),
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self.define_from_variant("WITH_SOCKETS", "sockets"),
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self.define_from_variant("WITH_TBLITE", "tblite"),
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self.define_from_variant("WITH_TRANSPORT", "transport"),
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self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
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]
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# SCALAPACK
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# Note: dftbplus@20.1 uses plural form of the option names
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# (e.g. -DSCALAPACK_LIBRARIES)
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# but dftbplus@20.2 onwards uses singular
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# (e.g. -DSCALAPACK_LIBRARY)
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# and plural form is ignored.
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# We set both inorder to be compatible with all versions.
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if self.spec.satisfies("+mpi"):
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# we use scalapack for linear algebra
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args.extend(
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[
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self.define("SCALAPACK_FOUND", "true"),
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self.define("SCALAPACK_INCLUDE_DIRS", self.spec["scalapack"].prefix.include),
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self.define("SCALAPACK_LIBRARIES", self.spec["scalapack"].libs.joined(";")),
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self.define("SCALAPACK_LIBRARY", self.spec["scalapack"].libs.joined(";")),
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]
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)
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else:
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# we define the lapack and blas libraries
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lapack_libs = self.spec["lapack"].libs.joined(";")
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blas_libs = self.spec["blas"].libs.joined(";")
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args.extend(
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[
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self.define("LAPACK_FOUND", True),
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self.define("LAPACK_INCLUDE_DIRS", self.spec["lapack"].prefix.include),
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self.define("LAPACK_LIBRARIES", lapack_libs),
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self.define("LAPACK_LIBRARY", lapack_libs),
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self.define("BLAS_FOUND", True),
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self.define("BLAS_INCLUDE_DIRS", self.spec["blas"].prefix.include),
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self.define("BLAS_LIBRARIES", blas_libs),
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self.define("BLAS_LIBRARY", blas_libs),
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]
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)
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if self.spec.satisfies("+python"):
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args.append(self.define("BUILD_SHARED_LIBS", True))
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if self.run_tests:
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args.append("-DWITH_UNIT_TESTS=ON")
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else:
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args.append("-DWITH_UNIT_TESTS=OFF")
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return args
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@run_after("build")
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@on_package_attributes(run_tests=True)
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def check_install(self):
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"""Run ctest after building binary.
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only run the unit tests. If the unit tests fail, the installation throws
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a warning."""
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with working_dir(self.build_directory):
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try:
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ctest("")
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except ProcessError:
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warn = "Unit tests failed.\n"
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warn += "Please report this failure to:\n"
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warn += "https://github.com/dftbplus/dftbplus/issues"
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tty.msg(warn)
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