79 lines
3.1 KiB
Ruby
79 lines
3.1 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://github.com/lammps/lammps/archive/refs/tags/stable_29Sep2021_update3.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 "20210929-update3"
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sha256 "e4c274f0dc5fdedc43f2b365156653d1105197a116ff2bafe893523cdb22532e"
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license "GPL-2.0-only"
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# The `strategy` block below is used to massage upstream tags into the
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# YYYY-MM-DD format we use in the `version`. This is necessary for livecheck
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# to be able to do proper `Version` comparison.
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livecheck do
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url :stable
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regex(/^stable[._-](\d{1,2}\w+\d{2,4})(?:[._-](update\d*))?$/i)
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strategy :git do |tags, regex|
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tags.map do |tag|
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match = tag.match(regex)
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next if match.blank? || match[1].blank?
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date_str = Date.parse(match[1]).strftime("%Y%m%d")
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match[2].present? ? "#{date_str}-#{match[2]}" : date_str
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end
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end
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end
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bottle do
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sha256 cellar: :any, arm64_monterey: "eb9d8e1685f7fee2e8d3631852fbadba6e129d9e70091313638e04fc7bce5795"
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sha256 cellar: :any, arm64_big_sur: "48ffa53bfa1b7c929ccdc113ba490e4d2ce01529ea09d2bda1e5c4429ea9f5aa"
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sha256 cellar: :any, monterey: "a4ed6e4d39617f089f6e1544d898d7851935dfaa339e5d7ff46dc7dec8520390"
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sha256 cellar: :any, big_sur: "1d60e46657ba86c6fd6795d0edb1e9450eb2d67214844514b515d8d8f7365097"
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sha256 cellar: :any, catalina: "e0bed5a3cef60b763e54011895188f02848e2293ff122fa262593feeb7f91e37"
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sha256 cellar: :any_skip_relocation, x86_64_linux: "f3877f35fa8ec630ff60c6cab01ebcc9ff8c9a7da3184618801b9316cd49c99a"
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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 "libomp"
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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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ENV.cxx11
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%w[serial mpi].each do |variant|
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cd "src" do
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system "make", "yes-all"
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system "make", "no-lib"
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system "make", "no-intel"
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system "make", "yes-kim"
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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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system "make", "clean-all"
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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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