70 lines
2.4 KiB
Ruby
70 lines
2.4 KiB
Ruby
class Nwchem < Formula
|
|
desc "NWChem: Open Source High-Performance Computational Chemistry"
|
|
homepage "http://www.nwchem-sw.org"
|
|
url "https://github.com/nwchemgit/nwchem/releases/download/6.8.1-release/nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2"
|
|
version "6.8.1"
|
|
sha256 "23ce8241a5977a93d8224f66433851c81a08ad58a4c551858ae031485b095ab7"
|
|
revision 6
|
|
|
|
bottle do
|
|
cellar :any
|
|
sha256 "8c28010bd70a308b2020703a375ff0d97cd06b122e7ca648c409f13d504a361d" => :mojave
|
|
sha256 "dffb4434611d2d3a010a87aaabdb6c171c40b4b227b41e5dc5c89792417f3122" => :high_sierra
|
|
sha256 "e5591468bce08f9fbea7d1124a3357b1225cbc7c84ca76b86d7dd82ddafd1366" => :sierra
|
|
end
|
|
|
|
depends_on "gcc" # for gfortran
|
|
depends_on "open-mpi"
|
|
depends_on "openblas"
|
|
depends_on "scalapack"
|
|
|
|
def install
|
|
pkgshare.install "QA"
|
|
|
|
cd "src" do
|
|
(prefix/"etc").mkdir
|
|
(prefix/"etc/nwchemrc").write <<~EOS
|
|
nwchem_basis_library #{pkgshare}/libraries/
|
|
nwchem_nwpw_library #{pkgshare}/libraryps/
|
|
ffield amber
|
|
amber_1 #{pkgshare}/amber_s/
|
|
amber_2 #{pkgshare}/amber_q/
|
|
amber_3 #{pkgshare}/amber_x/
|
|
amber_4 #{pkgshare}/amber_u/
|
|
spce #{pkgshare}/solvents/spce.rst
|
|
charmm_s #{pkgshare}/charmm_s/
|
|
charmm_x #{pkgshare}/charmm_x/
|
|
EOS
|
|
|
|
inreplace "util/util_nwchemrc.F", "/etc/nwchemrc", "#{etc}/nwchemrc"
|
|
|
|
ENV["NWCHEM_TOP"] = buildpath
|
|
ENV["PYTHONVERSION"] = "2.7"
|
|
pyhome = `python-config --prefix`.chomp
|
|
ENV["PYTHONHOME"] = pyhome
|
|
ENV["NWCHEM_LONG_PATHS"] = "Y"
|
|
ENV["BLASOPT"] = "-L#{Formula["openblas"].opt_lib} -lopenblas"
|
|
ENV["BLAS_SIZE"] = "4"
|
|
ENV["SCALAPACK"] = "-L#{Formula["scalapack"].opt_prefix}/lib -lscalapack"
|
|
ENV["USE_64TO32"] = "y"
|
|
system "make", "nwchem_config", "NWCHEM_MODULES=all python"
|
|
system "make", "64_to_32"
|
|
system "make", "NWCHEM_TARGET=MACX64", "USE_MPI=Y"
|
|
|
|
bin.install "../bin/MACX64/nwchem"
|
|
pkgshare.install "basis/libraries"
|
|
pkgshare.install "nwpw/libraryps"
|
|
pkgshare.install Dir["data/*"]
|
|
end
|
|
end
|
|
|
|
test do
|
|
cp_r pkgshare/"QA", testpath
|
|
cd "QA" do
|
|
ENV["NWCHEM_TOP"] = pkgshare
|
|
ENV["NWCHEM_TARGET"] = "MACX64"
|
|
ENV["NWCHEM_EXECUTABLE"] = "#{bin}/nwchem"
|
|
system "./runtests.mpi.unix", "procs", "0", "dft_he2+", "prop_mep_gcube", "pspw", "tddft_h2o", "tce_n2"
|
|
end
|
|
end
|
|
end
|