81 lines
2.7 KiB
Ruby
81 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://github.com/cp2k/cp2k/releases/download/v6.1.0/cp2k-6.1.tar.bz2"
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sha256 "af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b"
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revision 1
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bottle do
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sha256 "f57bdd527461a9c729494afaf3e19b273f49a312793fe4086707895acb50fa7f" => :mojave
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sha256 "e86f5342c610a9c5c43a2437666b32bffff72c238ed7e2bb0b9bf87a4e13a926" => :high_sierra
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sha256 "295bc278f7508ceb437e81972d10b30177df05657e3a5945b1eabfc441e05499" => :sierra
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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["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["fftw"].opt_lib}
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-lfftw3
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]
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ENV["LIBXC_INCLUDE_DIR"] = Formula["libxc"].opt_include
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ENV["LIBXC_LIB_DIR"] = Formula["libxc"].opt_lib
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ENV["LIBINT_LIB_DIR"] = libexec/"lib"
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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__FFTW3"
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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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