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