85 lines
2.7 KiB
Ruby
85 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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revision 2
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bottle do
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sha256 "203473746541add0010fb52680c36cd541b1ace79e90de200a980fe772c44b46" => :high_sierra
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sha256 "754a13384f62a38e102f2661e71cd3fe37c8e8c21b45812e72ba4daa994130c8" => :sierra
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sha256 "4e5abf5bafe177b02507a4275802bdaf3ae0a2b7b88edd59b8d423af6bdb3b79" => :el_capitan
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end
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depends_on "fftw"
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depends_on "gcc" # for gfortran
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depends_on "libxc"
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depends_on "open-mpi"
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depends_on "scalapack"
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fails_with :clang # needs OpenMP support
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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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ENV.deparallelize { 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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