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Merge pull request Homebrew#159877 from cho-m/cp2k-std_configure_args
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cp2k: switch to cmake and use std_configure_args for libint
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@BrewTestBot
BrewTestBot authored Feb 4, 2024
2 parents 7a49c4b + e6353df commit 0eab252
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Showing 2 changed files with 58 additions and 94 deletions.
151 changes: 57 additions & 94 deletions Formula/c/cp2k.rb
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Original file line number Diff line number Diff line change
Expand Up @@ -11,25 +11,26 @@ class Cp2k < Formula
end

bottle do
sha256 cellar: :any, arm64_sonoma: "afa1c6cdff4809dacea068dac134b2e8e861382d477f110e9bbdd4cc99513acb"
sha256 cellar: :any, arm64_ventura: "7bdd89ca6bb7254483dd6bdc185ca3fb524fbd544d61f8d183509b82f41fab80"
sha256 cellar: :any, arm64_monterey: "cdbcdef206ab2a266eee36142264696fa1ce6e0ecd97a600522d2a54713bbfb9"
sha256 cellar: :any, sonoma: "72dcb6262d54fbde7d84104581388ddb54f164c7328479bea63aa085b9f98a18"
sha256 cellar: :any, ventura: "4d47f258b198986b4fda6643e1291ee146ea7ad57a3804f6be7853e7cabbed95"
sha256 cellar: :any, monterey: "06535d5670667a3254e14b3c1b2865f12d57d1962a19e84db4216c0d53a4800d"
sha256 x86_64_linux: "16055b3ba5722c5c73e2404970afb806bf4b72ae932f4e113320211a499ad0c2"
rebuild 1
sha256 arm64_sonoma: "fc9760f1c03934d4b87c768b02195129e13babc78a174059ff4987b204dd0d98"
sha256 arm64_ventura: "384e8884db6ec442a2fa0e57fcd3d44ea6004c516969b6dd82930d4c56b90ace"
sha256 arm64_monterey: "612fc3597eb8a74da99da978cbb97e8e67a4a33fd75c419a671782ab974663cd"
sha256 sonoma: "65df5da13054e5c7e4023eaec235f0d16dbf339f1a5826150fa90e93798e9560"
sha256 ventura: "a75d0ceac451e6ef213300f2f0179bdec7b0b889a3555f9fc70dcc47aeb1aee0"
sha256 monterey: "d0fbe428294198e0eeaa64778c9ba08db0cd18cdd8b67e9bfacb1a5fe32102ea"
sha256 x86_64_linux: "a2bd232db7d2a02767c8630db162127abbfc9b4467111d9b04ffb58dcee7d9c1"
end

depends_on "python@3.12" => :build
depends_on "cmake" => :build
depends_on "pkg-config" => :build
depends_on "fftw"
depends_on "gcc" # for gfortran
depends_on "libxc"
depends_on "open-mpi"
depends_on "openblas"
depends_on "scalapack"

on_linux do
depends_on "openblas"
end
uses_from_macos "python" => :build

fails_with :clang # needs OpenMP support

Expand All @@ -40,93 +41,55 @@ class Cp2k < Formula

def install
resource("libint").stage do
ENV.append "FCFLAGS", "-fPIE" if OS.linux?
system "./configure", "--prefix=#{libexec}", "--enable-fortran"
system "./configure", "--enable-fortran", "--with-pic", *std_configure_args(prefix: libexec)
system "make"
ENV.deparallelize { system "make", "install" }
ENV.prepend_path "PKG_CONFIG_PATH", libexec/"lib/pkgconfig"
end

arch = "local"
if OS.mac?
arch = "Darwin-gfortran"

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_INCLUDE_DIR"] = libexec/"include"
ENV["LIBINT_LIB_DIR"] = libexec/"lib"

# CP2K configuration is done through editing of arch files
inreplace Dir["arch/Darwin-gfortran.*"].to_a.each do |s|
s.gsub!(/DFLAGS *=/, "DFLAGS = -D__FFTW3")
s.gsub!(/FCFLAGS *=/, "FCFLAGS = -I#{Formula["fftw"].opt_include}")
s.gsub!(/LIBS *=/, "LIBS = #{libs.join(" ")}")
end

# MPI versions link to scalapack
inreplace Dir["arch/Darwin-gfortran.p*"].to_a,
/LIBS *=/, "LIBS = -L#{Formula["scalapack"].opt_lib}"

# OpenMP versions link to specific fftw3 library
inreplace Dir["arch/Darwin-gfortran.*smp"].to_a,
"-lfftw3", "-lfftw3 -lfftw3_threads"
else
args = %W[
-j #{ENV.make_jobs}
--mpi-mode=openmpi
--math-mode=openblas
--with-gcc=system
--with-intel=no
--with-cmake=no
--with-openmpi=#{Formula["open-mpi"].opt_prefix}
--with-mpich=no
--with-intelmpi=no
--with-libxc=#{Formula["libxc"].opt_prefix}
--with-libint=#{libexec}
--with-fftw=#{Formula["fftw"].opt_prefix}
--with-acml=no
--with-mkl=no
--with-openblas=#{Formula["openblas"].opt_prefix}
--with-scalapack=#{Formula["scalapack"].opt_prefix}
--with-libxsmm=no
--with-elpa=no
--with-ptscotch=no
--with-superlu=no
--with-pexsi=no
--with-quip=no
--with-plumed=no
--with-sirius=no
--with-gsl=no
--with-libvdwxc=no
--with-spglib=no
--with-hdf5=no
--with-spfft=no
--with-spla=no
--with-cosma=no
--with-libvori=no
--with-libgrpp=no
]
args << "--target-cpu=generic" if build.bottle?

cd "tools/toolchain" do
# Need OpenBLAS source to get proc arch info in scripts/get_openblas_arch.sh
Formula["openblas"].stable.stage Pathname.pwd/"build/OpenBLAS"

system "./install_cp2k_toolchain.sh", *args
(buildpath/"arch").install (Pathname.pwd/"install/arch").children
end
end

# Now we build
%w[ssmp psmp].each do |exe|
system "make", "ARCH=#{arch}", "VERSION=#{exe}"
bin.install "exe/#{arch}/cp2k.#{exe}"
bin.install "exe/#{arch}/cp2k_shell.#{exe}"
end
# TODO: Remove dbcsr build along with corresponding CMAKE_PREFIX_PATH
# and add -DCP2K_BUILD_DBCSR=ON once `cp2k` build supports this option.
system "cmake", "-S", "exts/dbcsr", "-B", "build_psmp/dbcsr",
"-DWITH_EXAMPLES=OFF",
*std_cmake_args(install_prefix: libexec)
system "cmake", "--build", "build_psmp/dbcsr"
system "cmake", "--install", "build_psmp/dbcsr"
# Need to build another copy for non-MPI variant.
system "cmake", "-S", "exts/dbcsr", "-B", "build_ssmp/dbcsr",
"-DUSE_MPI=OFF",
"-DWITH_EXAMPLES=OFF",
*std_cmake_args(install_prefix: buildpath/"dbcsr")
system "cmake", "--build", "build_ssmp/dbcsr"
system "cmake", "--install", "build_ssmp/dbcsr"

# Avoid trying to access /proc/self/statm on macOS
ENV.append "FFLAGS", "-D__NO_STATM_ACCESS" if OS.mac?

# Set -lstdc++ to allow gfortran to link libint
cp2k_cmake_args = %w[
-DCMAKE_SHARED_LINKER_FLAGS=-lstdc++
-DCP2K_BLAS_VENDOR=OpenBLAS
-DCP2K_USE_LIBINT2=ON
-DCP2K_USE_LIBXC=ON
] + std_cmake_args

system "cmake", "-S", ".", "-B", "build_psmp/cp2k",
"-DCMAKE_INSTALL_RPATH=#{rpath}",
"-DCMAKE_PREFIX_PATH=#{libexec}",
*cp2k_cmake_args
system "cmake", "--build", "build_psmp/cp2k"
system "cmake", "--install", "build_psmp/cp2k"

# Only build the main executable for non-MPI variant as libs conflict.
# Can consider shipping MPI and non-MPI variants as separate formulae
# or removing one variant depending on usage.
system "cmake", "-S", ".", "-B", "build_ssmp/cp2k",
"-DBUILD_SHARED_LIBS=OFF",
"-DCMAKE_PREFIX_PATH=#{buildpath}/dbcsr;#{libexec}",
"-DCP2K_USE_MPI=OFF",
*cp2k_cmake_args
system "cmake", "--build", "build_ssmp/cp2k", "--target", "cp2k-bin"
bin.install Dir["build_ssmp/cp2k/bin/*.ssmp"]

(pkgshare/"tests").install "tests/Fist/water.inp"
end
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1 change: 1 addition & 0 deletions audit_exceptions/flat_namespace_allowlist.json
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@
"arpack",
"bind",
"blast",
"cp2k",
"e2fsprogs",
"gnuradio",
"hdf5-mpi",
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