homebrew-core/Formula/cp2k.rb

83 lines
3.2 KiB
Ruby

class Cp2k < Formula
desc "Quantum chemistry and solid state physics software package"
homepage "https://www.cp2k.org/"
url "https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2"
sha256 "2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a"
license "GPL-2.0-or-later"
revision 1
bottle do
sha256 cellar: :any, arm64_monterey: "ef6bb7c803d002b2137cdbc8ce2b84f7ae7be46f8a87fe8c82745722dbbf9e45"
sha256 cellar: :any, arm64_big_sur: "95a6fc3748ba6bd26e0d4aabd1d59f81e8e959b80852b58bf1be52297db4cfb4"
sha256 cellar: :any, monterey: "28a6583b2318c6d511782ecefa932693eadf0b67908aa3096c6b96a93c2bb3c6"
sha256 cellar: :any, big_sur: "10c351fabd61ce78659ae98e48b5e81eae9b4ca713269027e45253c4d49beaf4"
sha256 cellar: :any, catalina: "27878e3f33287a1a79d24888d3f688dbc4718515017e2862f683d2f05349b0e4"
sha256 cellar: :any, mojave: "4f020460fbca04eda6e50977c0fee89804a93a1eb11e2f0f4e7abd775b0be587"
end
depends_on "python@3.10" => :build
depends_on "fftw"
depends_on "gcc" # for gfortran
depends_on "libxc"
depends_on "open-mpi"
depends_on "scalapack"
fails_with :clang # needs OpenMP support
resource "libint" do
url "https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz"
sha256 "1cd72206afddb232bcf2179c6229fbf6e42e4ba8440e701e6aa57ff1e871e9db"
end
def install
resource("libint").stage do
system "./configure", "--prefix=#{libexec}", "--enable-fortran"
system "make"
ENV.deparallelize { system "make", "install" }
end
# libint needs `-lstdc++` (https://github.com/cp2k/cp2k/blob/master/INSTALL.md)
# Can remove if added upstream to Darwin-gfortran.psmp and Darwin-gfortran.ssmp
libs = %W[
-L#{Formula["fftw"].opt_lib}
-lfftw3
-lstdc++
]
ENV["LIBXC_INCLUDE_DIR"] = Formula["libxc"].opt_include
ENV["LIBXC_LIB_DIR"] = Formula["libxc"].opt_lib
ENV["LIBINT_INCLUDE_DIR"] = libexec/"include"
ENV["LIBINT_LIB_DIR"] = libexec/"lib"
# CP2K configuration is done through editing of arch files
inreplace Dir["arch/Darwin-gfortran.*"].each do |s|
s.gsub!(/DFLAGS *=/, "DFLAGS = -D__FFTW3")
s.gsub!(/FCFLAGS *=/, "FCFLAGS = -I#{Formula["fftw"].opt_include}")
s.gsub!(/LIBS *=/, "LIBS = #{libs.join(" ")}")
end
# MPI versions link to scalapack
inreplace Dir["arch/Darwin-gfortran.p*"],
/LIBS *=/, "LIBS = -L#{Formula["scalapack"].opt_prefix}/lib"
# OpenMP versions link to specific fftw3 library
inreplace Dir["arch/Darwin-gfortran.*smp"],
"-lfftw3", "-lfftw3 -lfftw3_threads"
# Now we build
%w[ssmp psmp].each do |exe|
# Issue with parallel build: https://github.com/cp2k/cp2k/issues/1316
ENV.deparallelize { system "make", "ARCH=Darwin-gfortran", "VERSION=#{exe}" }
bin.install "exe/Darwin-gfortran/cp2k.#{exe}"
bin.install "exe/Darwin-gfortran/cp2k_shell.#{exe}"
end
(pkgshare/"tests").install "tests/Fist/water512.inp"
end
test do
system "#{bin}/cp2k.ssmp", "#{pkgshare}/tests/water512.inp"
system "mpirun", "#{bin}/cp2k.psmp", "#{pkgshare}/tests/water512.inp"
end
end