95 lines
3.4 KiB
Ruby
95 lines
3.4 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/v6.1.0/cp2k-6.1.tar.bz2"
|
|
sha256 "af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b"
|
|
license "GPL-2.0"
|
|
revision 2
|
|
|
|
bottle do
|
|
sha256 arm64_big_sur: "03a1141d7754af3d6f421737f196e853c83479b5b161226f2549938f1780ea22"
|
|
sha256 big_sur: "034084d10f7a0e4a59b1532263ac7b06187ef1ce051182390eaf17ccbe0ce4b6"
|
|
sha256 catalina: "1b442188cb4e82050da9d26b142cc570a0288c1719069b5d9ef66905aa02631f"
|
|
sha256 mojave: "9dbb645d7b80d68cfff8f4bb53c3bcbadc9e82980517eaa2f12bb8ec2ad60258"
|
|
sha256 high_sierra: "dc335861ca941065e722412473da3644d5e92e9f55f17424c7d9190693e32f6c"
|
|
end
|
|
|
|
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://downloads.sourceforge.net/project/libint/v1-releases/libint-1.1.5.tar.gz"
|
|
sha256 "31d7dd553c7b1a773863fcddc15ba9358bdcc58f5962c9fcee1cd24f309c4198"
|
|
end
|
|
|
|
# Upstream fix for GCC 10, remove in next version
|
|
# https://github.com/cp2k/dbcsr/commit/fe71e6fe
|
|
patch do
|
|
url "https://github.com/Homebrew/formula-patches/raw/0c086813/cp2k/gcc10.diff"
|
|
sha256 "dfaa319c999d49faae86cafe58ddb3b696f72a89f7cc85acd47b3288c6b9ac89"
|
|
end
|
|
|
|
def install
|
|
resource("libint").stage do
|
|
system "./configure", "--prefix=#{libexec}"
|
|
system "make"
|
|
ENV.deparallelize { system "make", "install" }
|
|
end
|
|
|
|
# -fallow-argument-mismatch should be removed when the issue is fixed:
|
|
# https://github.com/cp2k/cp2k/issues/969
|
|
fcflags = %W[
|
|
-I#{Formula["fftw"].opt_include}
|
|
-I#{libexec}/include
|
|
-fallow-argument-mismatch
|
|
]
|
|
|
|
libs = %W[
|
|
-L#{Formula["fftw"].opt_lib}
|
|
-lfftw3
|
|
]
|
|
|
|
ENV["LIBXC_INCLUDE_DIR"] = Formula["libxc"].opt_include
|
|
ENV["LIBXC_LIB_DIR"] = Formula["libxc"].opt_lib
|
|
ENV["LIBINT_LIB_DIR"] = libexec/"lib"
|
|
|
|
# CP2K configuration is done through editing of arch files
|
|
inreplace Dir["arch/Darwin-IntelMacintosh-gfortran.*"].each do |s|
|
|
s.gsub!(/DFLAGS *=/, "DFLAGS = -D__FFTW3")
|
|
s.gsub!(/FCFLAGS *=/, "FCFLAGS = #{fcflags.join(" ")}")
|
|
s.gsub!(/LIBS *=/, "LIBS = #{libs.join(" ")}")
|
|
end
|
|
|
|
# MPI versions link to scalapack
|
|
inreplace Dir["arch/Darwin-IntelMacintosh-gfortran.p*"],
|
|
/LIBS *=/, "LIBS = -L#{Formula["scalapack"].opt_prefix}/lib"
|
|
|
|
# OpenMP versions link to specific fftw3 library
|
|
inreplace Dir["arch/Darwin-IntelMacintosh-gfortran.*smp"],
|
|
"-lfftw3", "-lfftw3 -lfftw3_threads"
|
|
|
|
# Now we build
|
|
cd "makefiles" do
|
|
%w[sopt ssmp popt psmp].each do |exe|
|
|
system "make", "ARCH=Darwin-IntelMacintosh-gfortran", "VERSION=#{exe}"
|
|
bin.install "../exe/Darwin-IntelMacintosh-gfortran/cp2k.#{exe}"
|
|
bin.install "../exe/Darwin-IntelMacintosh-gfortran/cp2k_shell.#{exe}"
|
|
end
|
|
end
|
|
|
|
(pkgshare/"tests").install "tests/Fist/water512.inp"
|
|
end
|
|
|
|
test do
|
|
system "#{bin}/cp2k.sopt", "#{pkgshare}/tests/water512.inp"
|
|
system "#{bin}/cp2k.ssmp", "#{pkgshare}/tests/water512.inp"
|
|
system "mpirun", "#{bin}/cp2k.popt", "#{pkgshare}/tests/water512.inp"
|
|
system "mpirun", "#{bin}/cp2k.psmp", "#{pkgshare}/tests/water512.inp"
|
|
end
|
|
end
|