77 lines
3.0 KiB
Ruby
77 lines
3.0 KiB
Ruby
class Lammps < Formula
|
|
desc "Molecular Dynamics Simulator"
|
|
homepage "https://lammps.sandia.gov/"
|
|
url "https://github.com/lammps/lammps/archive/stable_29Sep2021.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 "2021-09-29"
|
|
sha256 "2dff656cb21fd9a6d46c818741c99d400cfb1b12102604844663b655fb2f893d"
|
|
license "GPL-2.0-only"
|
|
revision 1
|
|
# The `strategy` block below is used to massage upstream tags into the
|
|
# YYYY-MM-DD format we use in the `version`. This is necessary for livecheck
|
|
# to be able to do proper `Version` comparison.
|
|
livecheck do
|
|
url :stable
|
|
regex(%r{href=.*?/tag/stable[._-](\d{1,2}\w+\d{2,4})["' >]}i)
|
|
strategy :github_latest do |page, regex|
|
|
date_str = page[regex, 1]
|
|
date_str.present? ? Date.parse(date_str).to_s : []
|
|
end
|
|
end
|
|
|
|
bottle do
|
|
sha256 cellar: :any, arm64_big_sur: "d42bf4cb9ed9e1daedcb51039d9e6f3bc9c2aa4af2ad733bc1f02bd03a7e0dc0"
|
|
sha256 cellar: :any, monterey: "80bd301856a578caff37285c4b79e697dbe32cdca9bab7e349631613ed1135de"
|
|
sha256 cellar: :any, big_sur: "a99b5725600ef7c9b071178be53b494912d0deee75ac6b34dc73c11d11021793"
|
|
sha256 cellar: :any, catalina: "6d70939bd07b4792ab42979f6caab22af8a29b6e28405c458f8c5538dc5b281f"
|
|
sha256 cellar: :any_skip_relocation, x86_64_linux: "2b6979a6051a537b774b59692b5425bc6f974fcef2f46b57d27b1f683cb73455"
|
|
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
|
|
ENV.cxx11
|
|
|
|
# Disable some packages for which we do not have dependencies, that are
|
|
# deprecated or require too much configuration.
|
|
disabled_packages = %w[gpu kokkos latte mscg message mpiio poems python voronoi]
|
|
|
|
%w[serial mpi].each do |variant|
|
|
cd "src" do
|
|
disabled_packages.each do |package|
|
|
system "make", "no-#{package}"
|
|
end
|
|
|
|
system "make", "yes-basic"
|
|
|
|
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}"
|
|
system "make", "clean-all"
|
|
end
|
|
end
|
|
|
|
pkgshare.install(%w[doc potentials tools bench examples])
|
|
end
|
|
|
|
test do
|
|
system "#{bin}/lmp_serial", "-in", "#{pkgshare}/bench/in.lj"
|
|
end
|
|
end
|