103 lines
3.9 KiB
Python
103 lines
3.9 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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# adapted from official quantum espresso package
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from spack.package import *
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class QESirius(CMakePackage):
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"""SIRIUS enabled fork of QuantumESPRESSO."""
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homepage = "https://github.com/electronic-structure/q-e-sirius/"
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url = "https://github.com/electronic-structure/q-e-sirius/archive/v6.5-rc4-sirius.tar.gz"
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git = "https://github.com/electronic-structure/q-e-sirius.git"
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maintainers("simonpintarelli")
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version("develop-ristretto", branch="ristretto", preferred=True, submodules=True)
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version(
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"6.7-rc1-sirius",
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tag="v6.7-rc1-sirius",
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commit="b1c79e30a2f9351316a90ca296f98cffef1f35c3",
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submodules=True,
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)
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variant("mpi", default=True, description="Builds with MPI support")
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variant("openmp", default=True, description="Enables OpenMP support")
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variant("libxc", default=False, description="Support functionals through libxc")
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variant("sirius_apps", default=False, description="Build SIRIUS standalone binaries")
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# Support for HDF5 has been added starting in QE 6.1.0 and is
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# still experimental
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variant(
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"hdf5",
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default="none",
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description="Orbital and density data I/O with HDF5",
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values=("parallel", "serial", "none"),
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multi=False,
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)
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depends_on("sirius +fortran")
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depends_on("sirius +apps", when="+sirius_apps")
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depends_on("sirius ~apps", when="~sirius_apps")
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depends_on("sirius +openmp", when="+openmp")
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depends_on("sirius@develop", when="@develop-ristretto")
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depends_on("mpi", when="+mpi")
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depends_on("elpa", when="+elpa")
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depends_on("libxc", when="+libxc")
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depends_on("fftw-api@3")
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depends_on("blas")
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depends_on("lapack")
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depends_on("git", type="build")
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depends_on("pkgconfig", type="build")
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conflicts("~mpi", when="+scalapack", msg="SCALAPACK requires MPI support")
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conflicts("~scalapack", when="+elpa", msg="ELPA requires SCALAPACK support")
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with when("+mpi"):
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depends_on("mpi")
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variant("scalapack", default=True, description="Enables scalapack support")
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with when("+scalapack"):
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depends_on("scalapack")
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variant("elpa", default=False, description="Uses elpa as an eigenvalue solver")
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# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
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depends_on("hdf5@1.8.16:+fortran+hl+mpi", when="hdf5=parallel")
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depends_on("hdf5@1.8.16:+fortran+hl~mpi", when="hdf5=serial")
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with when("+openmp"):
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depends_on("fftw+openmp", when="^fftw")
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depends_on("openblas threads=openmp", when="^openblas")
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depends_on("intel-mkl threads=openmp", when="^intel-mkl")
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def cmake_args(self):
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args = [
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"-DQE_ENABLE_SIRIUS=ON",
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"-DQE_ENABLE_CUDA=OFF",
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"-DQE_LAPACK_INTERNAL=OFF",
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"-DQE_ENABLE_DOC=OFF",
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self.define_from_variant("QE_ENABLE_MPI", "mpi"),
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self.define_from_variant("QE_ENABLE_OPENMP", "openmp"),
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self.define_from_variant("QE_ENABLE_ELPA", "elpa"),
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self.define_from_variant("QE_ENABLE_LIBXC", "libxc"),
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self.define_from_variant("QE_ENABLE_SCALAPACK", "scalapack"),
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]
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if not self.spec.satisfies("hdf5=none"):
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args.append(self.define("QE_ENABLE_HDF5", True))
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# Work around spack issue #19970 where spack sets
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# rpaths for MKL just during make, but cmake removes
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# them during make install.
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if self.spec["lapack"].name in INTEL_MATH_LIBRARIES:
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args.append("-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON")
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spec = self.spec
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args.append(self.define("BLAS_LIBRARIES", spec["blas"].libs.joined(";")))
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args.append(self.define("LAPACK_LIBRARIES", spec["lapack"].libs.joined(";")))
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return args
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