83 lines
3.2 KiB
Ruby
83 lines
3.2 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/v8.2.0/cp2k-8.2.tar.bz2"
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sha256 "2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a"
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license "GPL-2.0-or-later"
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revision 1
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bottle do
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sha256 cellar: :any, arm64_monterey: "ef6bb7c803d002b2137cdbc8ce2b84f7ae7be46f8a87fe8c82745722dbbf9e45"
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sha256 cellar: :any, arm64_big_sur: "95a6fc3748ba6bd26e0d4aabd1d59f81e8e959b80852b58bf1be52297db4cfb4"
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sha256 cellar: :any, monterey: "28a6583b2318c6d511782ecefa932693eadf0b67908aa3096c6b96a93c2bb3c6"
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sha256 cellar: :any, big_sur: "10c351fabd61ce78659ae98e48b5e81eae9b4ca713269027e45253c4d49beaf4"
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sha256 cellar: :any, catalina: "27878e3f33287a1a79d24888d3f688dbc4718515017e2862f683d2f05349b0e4"
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sha256 cellar: :any, mojave: "4f020460fbca04eda6e50977c0fee89804a93a1eb11e2f0f4e7abd775b0be587"
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end
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depends_on "python@3.10" => :build
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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://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz"
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sha256 "1cd72206afddb232bcf2179c6229fbf6e42e4ba8440e701e6aa57ff1e871e9db"
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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}", "--enable-fortran"
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system "make"
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ENV.deparallelize { system "make", "install" }
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end
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# libint needs `-lstdc++` (https://github.com/cp2k/cp2k/blob/master/INSTALL.md)
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# Can remove if added upstream to Darwin-gfortran.psmp and Darwin-gfortran.ssmp
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libs = %W[
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-L#{Formula["fftw"].opt_lib}
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-lfftw3
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-lstdc++
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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_INCLUDE_DIR"] = libexec/"include"
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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-gfortran.*"].each do |s|
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s.gsub!(/DFLAGS *=/, "DFLAGS = -D__FFTW3")
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s.gsub!(/FCFLAGS *=/, "FCFLAGS = -I#{Formula["fftw"].opt_include}")
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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-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-gfortran.*smp"],
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"-lfftw3", "-lfftw3 -lfftw3_threads"
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# Now we build
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%w[ssmp psmp].each do |exe|
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# Issue with parallel build: https://github.com/cp2k/cp2k/issues/1316
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ENV.deparallelize { system "make", "ARCH=Darwin-gfortran", "VERSION=#{exe}" }
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bin.install "exe/Darwin-gfortran/cp2k.#{exe}"
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bin.install "exe/Darwin-gfortran/cp2k_shell.#{exe}"
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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.ssmp", "#{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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