# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other # Spack Project Developers. See the top-level COPYRIGHT file for details. # # SPDX-License-Identifier: (Apache-2.0 OR MIT) # adapted from official quantum espresso package from spack.package import * class QESirius(CMakePackage): """SIRIUS enabled fork of QuantumESPRESSO.""" homepage = "https://github.com/electronic-structure/q-e-sirius/" url = "https://github.com/electronic-structure/q-e-sirius/archive/v6.5-rc4-sirius.tar.gz" git = "https://github.com/electronic-structure/q-e-sirius.git" maintainers("simonpintarelli") license("GPL-2.0-or-later") version("develop-ristretto", branch="ristretto", preferred=True, submodules=True) version( "6.7-rc1-sirius", tag="v6.7-rc1-sirius", commit="b1c79e30a2f9351316a90ca296f98cffef1f35c3", submodules=True, ) variant("mpi", default=True, description="Builds with MPI support") variant("openmp", default=True, description="Enables OpenMP support") variant("libxc", default=False, description="Support functionals through libxc") variant("sirius_apps", default=False, description="Build SIRIUS standalone binaries") # Support for HDF5 has been added starting in QE 6.1.0 and is # still experimental variant( "hdf5", default="none", description="Orbital and density data I/O with HDF5", values=("parallel", "serial", "none"), multi=False, ) depends_on("sirius +fortran") depends_on("sirius +apps", when="+sirius_apps") depends_on("sirius ~apps", when="~sirius_apps") depends_on("sirius +openmp", when="+openmp") depends_on("sirius@develop", when="@develop-ristretto") depends_on("mpi", when="+mpi") depends_on("elpa", when="+elpa") depends_on("libxc", when="+libxc") depends_on("fftw-api@3") depends_on("blas") depends_on("lapack") depends_on("git", type="build") depends_on("pkgconfig", type="build") conflicts("~mpi", when="+scalapack", msg="SCALAPACK requires MPI support") conflicts("~scalapack", when="+elpa", msg="ELPA requires SCALAPACK support") with when("+mpi"): depends_on("mpi") variant("scalapack", default=True, description="Enables scalapack support") with when("+scalapack"): depends_on("scalapack") variant("elpa", default=False, description="Uses elpa as an eigenvalue solver") # Versions of HDF5 prior to 1.8.16 lead to QE runtime errors depends_on("hdf5@1.8.16:+fortran+hl+mpi", when="hdf5=parallel") depends_on("hdf5@1.8.16:+fortran+hl~mpi", when="hdf5=serial") with when("+openmp"): depends_on("fftw+openmp", when="^fftw") depends_on("openblas threads=openmp", when="^openblas") depends_on("intel-mkl threads=openmp", when="^intel-mkl") def cmake_args(self): args = [ "-DQE_ENABLE_SIRIUS=ON", "-DQE_ENABLE_CUDA=OFF", "-DQE_LAPACK_INTERNAL=OFF", "-DQE_ENABLE_DOC=OFF", self.define_from_variant("QE_ENABLE_MPI", "mpi"), self.define_from_variant("QE_ENABLE_OPENMP", "openmp"), self.define_from_variant("QE_ENABLE_ELPA", "elpa"), self.define_from_variant("QE_ENABLE_LIBXC", "libxc"), self.define_from_variant("QE_ENABLE_SCALAPACK", "scalapack"), ] if not self.spec.satisfies("hdf5=none"): args.append(self.define("QE_ENABLE_HDF5", True)) # Work around spack issue #19970 where spack sets # rpaths for MKL just during make, but cmake removes # them during make install. if self.spec["lapack"].name in INTEL_MATH_LIBRARIES: args.append("-DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON") spec = self.spec args.append(self.define("BLAS_LIBRARIES", spec["blas"].libs.joined(";"))) args.append(self.define("LAPACK_LIBRARIES", spec["lapack"].libs.joined(";"))) return args