603569e321
* Style: black 23, skip magic trailing commas * isort should use same line length as black * Fix unused import * Update version of black used in CI * Update new packages * Update new packages
307 lines
12 KiB
Python
307 lines
12 KiB
Python
# Copyright 2013-2023 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 Abinit(AutotoolsPackage):
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"""ABINIT is a package whose main program allows one to find the total
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energy, charge density and electronic structure of systems made of
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electrons and nuclei (molecules and periodic solids) within
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Density Functional Theory (DFT), using pseudopotentials and a planewave
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or wavelet basis.
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ABINIT also includes options to optimize the geometry according to the
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DFT forces and stresses, or to perform molecular dynamics
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simulations using these forces, or to generate dynamical matrices,
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Born effective charges, and dielectric tensors, based on Density-Functional
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Perturbation Theory, and many more properties. Excited states can be
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computed within the Many-Body Perturbation Theory (the GW approximation and
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the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory
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(for molecules). In addition to the main ABINIT code, different utility
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programs are provided.
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"""
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homepage = "https://www.abinit.org/"
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url = "https://www.abinit.org/sites/default/files/packages/abinit-8.6.3.tar.gz"
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version("9.6.1", sha256="b6a12760fd728eb4aacca431ae12150609565bedbaa89763f219fcd869f79ac6")
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version("9.4.2", sha256="d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc")
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version("8.10.3", sha256="ed626424b4472b93256622fbb9c7645fa3ffb693d4b444b07d488771ea7eaa75")
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version("8.10.2", sha256="4ee2e0329497bf16a9b2719fe0536cc50c5d5a07c65e18edaf15ba02251cbb73")
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version("8.8.2", sha256="15216703bd56a799a249a112b336d07d733627d3756487a4b1cb48ebb625c3e7")
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version("8.6.3", sha256="82e8d071088ab8dc1b3a24380e30b68c544685678314df1213180b449c84ca65")
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version("8.2.2", sha256="e43544a178d758b0deff3011c51ef7c957d7f2df2ce8543366d68016af9f3ea1")
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# Versions before 8.0.8b are not supported.
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version("8.0.8b", sha256="37ad5f0f215d2a36e596383cb6e54de3313842a0390ce8d6b48a423d3ee25af2")
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variant("mpi", default=True, description="Builds with MPI support. Requires MPI2+")
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variant("openmp", default=False, description="Enables OpenMP threads. Use threaded FFTW3")
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variant("scalapack", default=False, description="Enables scalapack support. Requires MPI")
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variant("wannier90", default=False, description="Enables the Wannier90 library")
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variant("libxml2", default=False, description="Enable libxml2 support, used by multibinit")
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variant(
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"optimization-flavor",
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default="standard",
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multi=False,
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values=("safe", "standard", "aggressive"),
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description="Select the optimization flavor to use.",
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)
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variant("install-tests", default=False, description="Install test cases")
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# Add dependencies
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depends_on("atompaw")
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depends_on("blas")
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depends_on("lapack")
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# Require MPI2+
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depends_on("mpi@2:", when="+mpi")
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depends_on("scalapack", when="+scalapack+mpi")
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depends_on("fftw-api")
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depends_on("netcdf-fortran")
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depends_on("netcdf-c+mpi", when="+mpi")
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depends_on("netcdf-c~mpi", when="~mpi")
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depends_on("hdf5+mpi", when="+mpi")
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depends_on("hdf5~mpi", when="~mpi")
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depends_on("wannier90+shared", when="+wannier90+mpi")
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# constrain libxc version
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depends_on("libxc")
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depends_on("libxc@:2", when="@:8")
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# libxml2
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depends_on("libxml2", when="@9:+libxml2")
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# Cannot ask for +scalapack if it does not depend on MPI
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conflicts("+scalapack", when="~mpi")
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# Cannot ask for +wannier90 if it does not depend on MPI
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conflicts("+wannier90", when="~mpi")
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# libxml2 needs version 9 and above
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conflicts("+libxml2", when="@:8")
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conflicts("%gcc@7:", when="@:8.8")
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conflicts("%gcc@9:", when="@:8.10")
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# need openmp threading for abinit+openmp
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# TODO: The logic here can be reversed with the new concretizer. Instead of
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# using `conflicts`, `depends_on` could be used instead.
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for fftw in ["amdfftw", "cray-fftw", "fujitsu-fftw", "fftw"]:
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conflicts(
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"+openmp",
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when="^{0}~openmp".format(fftw),
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msg="Need to request {0} +openmp".format(fftw),
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)
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mkl_message = "Need to set dependent variant to threads=openmp"
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conflicts("+openmp", when="^intel-mkl threads=none", msg=mkl_message)
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conflicts("+openmp", when="^intel-mkl threads=tbb", msg=mkl_message)
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conflicts("+openmp", when="^intel-parallel-studio +mkl threads=none", msg=mkl_message)
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conflicts(
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"+openmp", when="^fujitsu-ssl2 ~parallel", msg="Need to request fujitsu-ssl2 +parallel"
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)
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conflicts(
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"~openmp", when="^fujitsu-ssl2 +parallel", msg="Need to request fujitsu-ssl2 ~parallel"
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)
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patch("rm_march_settings.patch", when="@:8")
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patch("rm_march_settings_v9.patch", when="@9:")
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# Fix detection of Fujitsu compiler
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# Fix configure not to collect the option that causes an error
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# Fix intent(out) and unnecessary rewind to avoid compile error
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patch("fix_for_fujitsu.patch", when="@:8 %fj")
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patch("fix_for_fujitsu.v9.patch", when="@9: %fj")
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def configure_args(self):
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spec = self.spec
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options = []
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options += self.with_or_without("libxml2")
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oapp = options.append
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if "@:8" in spec:
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oapp("--enable-optim={0}".format(self.spec.variants["optimization-flavor"].value))
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else:
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oapp("--with-optim-flavor={0}".format(self.spec.variants["optimization-flavor"].value))
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if "+wannier90" in spec:
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if "@:8" in spec:
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oapp(
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"--with-wannier90-libs=-L{0}".format(
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spec["wannier90"].prefix.lib + " -lwannier -lm"
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)
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)
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oapp("--with-wannier90-incs=-I{0}".format(spec["wannier90"].prefix.modules))
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oapp("--with-wannier90-bins={0}".format(spec["wannier90"].prefix.bin))
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oapp("--enable-connectors")
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oapp("--with-dft-flavor=atompaw+libxc+wannier90")
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else:
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options.extend(
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[
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"WANNIER90_CPPFLAGS=-I{0}".format(spec["wannier90"].prefix.modules),
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"WANNIER90_LIBS=-L{0} {1}".format(
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spec["wannier90"].prefix.lib, "-lwannier"
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),
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]
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)
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else:
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if "@:8" in spec:
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oapp("--with-dft-flavor=atompaw+libxc")
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else:
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"--without-wannier90",
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if "+mpi" in spec:
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oapp("CC={0}".format(spec["mpi"].mpicc))
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oapp("CXX={0}".format(spec["mpi"].mpicxx))
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oapp("FC={0}".format(spec["mpi"].mpifc))
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# MPI version:
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# let the configure script auto-detect MPI support from mpi_prefix
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if "@:8" in spec:
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oapp("--enable-mpi=yes")
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else:
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oapp("--with-mpi")
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else:
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if "@:8" in spec:
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oapp("--enable-mpi=no")
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else:
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oapp("--without-mpi")
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# Activate OpenMP in Abinit Fortran code.
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if "+openmp" in spec:
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oapp("--enable-openmp=yes")
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else:
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oapp("--enable-openmp=no")
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# BLAS/LAPACK/SCALAPACK-ELPA
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linalg = spec["lapack"].libs + spec["blas"].libs
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if "^mkl" in spec:
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linalg_flavor = "mkl"
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elif "@9:" in spec and "^openblas" in spec:
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linalg_flavor = "openblas"
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elif "@9:" in spec and "^fujitsu-ssl2" in spec:
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linalg_flavor = "openblas"
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else:
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linalg_flavor = "custom"
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if "+scalapack" in spec:
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linalg = spec["scalapack"].libs + linalg
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if "@:8" in spec:
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linalg_flavor = "scalapack+{0}".format(linalg_flavor)
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if "@:8" in spec:
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oapp("--with-linalg-libs={0}".format(linalg.ld_flags))
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else:
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oapp("LINALG_LIBS={0}".format(linalg.ld_flags))
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oapp("--with-linalg-flavor={0}".format(linalg_flavor))
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if "^mkl" in spec:
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fftflavor = "dfti"
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else:
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if "+openmp" in spec:
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fftflavor, fftlibs = "fftw3-threads", "-lfftw3_omp -lfftw3 -lfftw3f"
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else:
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fftflavor, fftlibs = "fftw3", "-lfftw3 -lfftw3f"
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oapp("--with-fft-flavor={0}".format(fftflavor))
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if "@:8" in spec:
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if "^mkl" in spec:
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oapp("--with-fft-incs={0}".format(spec["fftw-api"].headers.cpp_flags))
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oapp("--with-fft-libs={0}".format(spec["fftw-api"].libs.ld_flags))
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else:
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options.extend(
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[
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"--with-fft-incs={0}".format(spec["fftw-api"].headers.cpp_flags),
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"--with-fft-libs=-L{0} {1}".format(spec["fftw-api"].prefix.lib, fftlibs),
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]
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)
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else:
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if "^mkl" in spec:
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options.extend(
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[
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"FFT_CPPFLAGS={0}".format(spec["fftw-api"].headers.cpp_flags),
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"FFT_LIBs={0}".format(spec["fftw-api"].libs.ld_flags),
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]
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)
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else:
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options.extend(
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[
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"FFTW3_CPPFLAGS={0}".format(spec["fftw-api"].headers.cpp_flags),
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"FFTW3_LIBS=-L{0} {1}".format(spec["fftw-api"].prefix.lib, fftlibs),
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]
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)
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# LibXC library
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libxc = spec["libxc:fortran"]
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if "@:8" in spec:
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options.extend(
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[
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"--with-libxc-incs={0}".format(libxc.headers.cpp_flags),
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"--with-libxc-libs={0}".format(libxc.libs.ld_flags + " -lm"),
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]
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)
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else:
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oapp("--with-libxc={0}".format(libxc.prefix))
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# Netcdf4/HDF5
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hdf5 = spec["hdf5:hl"]
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netcdfc = spec["netcdf-c"]
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netcdff = spec["netcdf-fortran:shared"]
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if "@:8" in spec:
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oapp("--with-trio-flavor=netcdf")
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# Since version 8, Abinit started to use netcdf4 + hdf5 and we have
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# to link with the high level HDF5 library
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options.extend(
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[
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"--with-netcdf-incs={0}".format(
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netcdfc.headers.cpp_flags + " " + netcdff.headers.cpp_flags
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),
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"--with-netcdf-libs={0}".format(
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netcdff.libs.ld_flags + " " + hdf5.libs.ld_flags
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),
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]
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)
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else:
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options.extend(
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[
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"--with-netcdf={0}".format(netcdfc.prefix),
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"--with-netcdf-fortran={0}".format(netcdff.prefix),
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]
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)
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if self.spec.satisfies("%fj"):
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oapp("FCFLAGS_MODDIR=-M{0}".format(join_path(self.stage.source_path, "src/mods")))
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return options
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def check(self):
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"""This method is called after the build phase if tests have been
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explicitly activated by user.
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"""
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make("check")
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# the tests directly execute abinit. thus failing with MPI
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# TODO: run tests in tests/ via the builtin runtests.py
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# requires Python with numpy, pyyaml, pandas
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if "~mpi" in self.spec:
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make("tests_in")
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def install(self, spec, prefix):
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make("install")
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if "+install-tests" in spec:
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install_tree("tests", spec.prefix.tests)
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