84 lines
2.7 KiB
Ruby
84 lines
2.7 KiB
Ruby
class Cp2k < Formula
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desc "Quantum chemistry and solid state physics software package"
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homepage "https://www.cp2k.org/"
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url "https://downloads.sourceforge.net/project/cp2k/cp2k-5.1.tar.bz2"
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sha256 "e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412"
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bottle do
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sha256 "8031b0558f47e19243361ff95f3a151a0d4d778e6f1877b9daeedbab4a0b9be4" => :high_sierra
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sha256 "af6225fd780c3ba76a7d926f162757f178f885a2d7e822d9cf57efd14b1c37cb" => :sierra
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sha256 "accb2f2ddc22665e149f9b8e65f2e0eeedeaba55eeddf95f3ca9fc851baacef5" => :el_capitan
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end
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depends_on :fortran
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depends_on :mpi => [:cc, :cxx, :f77, :f90]
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depends_on "fftw"
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depends_on "gcc"
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depends_on "libxc"
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depends_on "scalapack"
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needs :openmp
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resource "libint" do
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url "https://downloads.sourceforge.net/project/libint/v1-releases/libint-1.1.5.tar.gz"
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sha256 "31d7dd553c7b1a773863fcddc15ba9358bdcc58f5962c9fcee1cd24f309c4198"
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end
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def install
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resource("libint").stage do
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system "./configure", "--prefix=#{libexec}"
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system "make"
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system "make", "install"
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end
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fcflags = %W[
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-I#{Formula["libxc"].opt_include}
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-I#{Formula["fftw"].opt_include}
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-I#{libexec}/include
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]
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libs = %W[
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-L#{Formula["libxc"].opt_lib}
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-lxcf90
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-lxc
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-L#{libexec}/lib
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-lderiv
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-lint
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-L#{Formula["fftw"].opt_lib}
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-lfftw3
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]
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# CP2K configuration is done through editing of arch files
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inreplace Dir["arch/Darwin-IntelMacintosh-gfortran.*"].each do |s|
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s.gsub! /DFLAGS *=/, "DFLAGS = -D__LIBXC -D__FFTW3 -D__LIBINT"
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s.gsub! /FCFLAGS *=/, "FCFLAGS = #{fcflags.join(" ")}"
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s.gsub! /LIBS *=/, "LIBS = #{libs.join(" ")}"
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end
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# MPI versions link to scalapack
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inreplace Dir["arch/Darwin-IntelMacintosh-gfortran.p*"],
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/LIBS *=/, "LIBS = -L#{Formula["scalapack"].opt_prefix}/lib"
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# OpenMP versions link to specific fftw3 library
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inreplace Dir["arch/Darwin-IntelMacintosh-gfortran.*smp"],
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"-lfftw3", "-lfftw3 -lfftw3_threads"
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# Now we build
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cd "makefiles" do
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%w[sopt ssmp popt psmp].each do |exe|
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system "make", "ARCH=Darwin-IntelMacintosh-gfortran", "VERSION=#{exe}"
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bin.install "../exe/Darwin-IntelMacintosh-gfortran/cp2k.#{exe}"
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bin.install "../exe/Darwin-IntelMacintosh-gfortran/cp2k_shell.#{exe}"
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end
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end
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(pkgshare/"tests").install "tests/Fist/water512.inp"
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end
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test do
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system "#{bin}/cp2k.sopt", "#{pkgshare}/tests/water512.inp"
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system "#{bin}/cp2k.ssmp", "#{pkgshare}/tests/water512.inp"
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system "mpirun", "#{bin}/cp2k.popt", "#{pkgshare}/tests/water512.inp"
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system "mpirun", "#{bin}/cp2k.psmp", "#{pkgshare}/tests/water512.inp"
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end
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end
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