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class Lammps < Formula
desc "Molecular Dynamics Simulator"
homepage "https://lammps.sandia.gov/"
url "https://lammps.sandia.gov/tars/lammps-7Aug19.tar.gz"
# lammps releases are named after their release date. We transform it to
# YYYY-MM-DD (year-month-day) so that we get a sane version numbering.
# We only track stable releases as announced on the LAMMPS homepage.
version "2019-08-07"
sha256 "4e8342b97441deb76c2fddd8a4fd23beb718cb0910779d98e334026391ed3961"
bottle do
sha256 "604056c80bb3b36f0a1644388bff26f2bcdc3e2f2541247e9a7ce941b20e9bcc" => :catalina
sha256 "e14fbf9e68b16804c9d86f525e92190010c580c479263eaf194ff1e23dd877b1" => :mojave
sha256 "eebae98d9606af15a5281f07843ea41aeb94974a52f0023e9734aab3db430406" => :high_sierra
sha256 "cd52cb03b501cb8d65f0dcf8baf3857dc13e2a2206016ef559bf5ff3eba31e1d" => :sierra
end
depends_on "pkg-config" => :build
depends_on "fftw"
depends_on "gcc" # for gfortran
depends_on "jpeg"
depends_on "kim-api"
depends_on "libpng"
depends_on "open-mpi"
def install
%w[serial mpi].each do |variant|
cd "src" do
system "make", "clean-all"
system "make", "yes-standard"
# Disable some packages for which we do not have dependencies, that are
# deprecated or require too much configuration.
%w[gpu kokkos latte mscg message mpiio poems voronoi].each do |package|
system "make", "no-#{package}"
end
system "make", variant,
"LMP_INC=-DLAMMPS_GZIP",
"FFT_INC=-DFFT_FFTW3 -I#{Formula["fftw"].opt_include}",
"FFT_PATH=-L#{Formula["fftw"].opt_lib}",
"FFT_LIB=-lfftw3",
"JPG_INC=-DLAMMPS_JPEG -I#{Formula["jpeg"].opt_include} " \
"-DLAMMPS_PNG -I#{Formula["libpng"].opt_include}",
"JPG_PATH=-L#{Formula["jpeg"].opt_lib} -L#{Formula["libpng"].opt_lib}",
"JPG_LIB=-ljpeg -lpng"
bin.install "lmp_#{variant}"
end
end
pkgshare.install(%w[doc potentials tools bench examples])
end
test do
system "#{bin}/lmp_serial", "-in", "#{pkgshare}/bench/in.lj"
end
end
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