70 lines
2.4 KiB
Ruby
70 lines
2.4 KiB
Ruby
class Nwchem < Formula
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desc "NWChem: Open Source High-Performance Computational Chemistry"
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homepage "http://www.nwchem-sw.org"
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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"
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version "6.8.1"
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sha256 "23ce8241a5977a93d8224f66433851c81a08ad58a4c551858ae031485b095ab7"
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revision 1
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bottle do
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cellar :any
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sha256 "3db49e1ea6cba6a285d6ac4218d3d2fac349e7a9df4c038aea40c62dc5f5c63a" => :mojave
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sha256 "817200750f1d8713129b618cb9fd6560b2b29ac650144e6272ada18c0db6a7c4" => :high_sierra
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sha256 "a911198a8eedbdc7d74fca77341244ef0132f8dba426255d9193aff2db4a7595" => :sierra
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end
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depends_on "gcc" # for gfortran
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depends_on "open-mpi"
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depends_on "openblas"
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depends_on "scalapack"
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def install
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pkgshare.install "QA"
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cd "src" do
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(prefix/"etc").mkdir
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(prefix/"etc/nwchemrc").write <<~EOS
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nwchem_basis_library #{pkgshare}/libraries/
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nwchem_nwpw_library #{pkgshare}/libraryps/
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ffield amber
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amber_1 #{pkgshare}/amber_s/
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amber_2 #{pkgshare}/amber_q/
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amber_3 #{pkgshare}/amber_x/
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amber_4 #{pkgshare}/amber_u/
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spce #{pkgshare}/solvents/spce.rst
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charmm_s #{pkgshare}/charmm_s/
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charmm_x #{pkgshare}/charmm_x/
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EOS
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inreplace "util/util_nwchemrc.F", "/etc/nwchemrc", "#{etc}/nwchemrc"
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ENV["NWCHEM_TOP"] = buildpath
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ENV["PYTHONVERSION"] = "2.7"
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pyhome = `python-config --prefix`.chomp
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ENV["PYTHONHOME"] = pyhome
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ENV["NWCHEM_LONG_PATHS"] = "Y"
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ENV["BLASOPT"] = "-L#{Formula["openblas"].opt_lib} -lopenblas"
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ENV["BLAS_SIZE"] = "4"
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ENV["SCALAPACK"] = "-L#{Formula["scalapack"].opt_prefix}/lib -lscalapack"
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ENV["USE_64TO32"] = "y"
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system "make", "nwchem_config", "NWCHEM_MODULES=all python"
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system "make", "64_to_32"
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system "make", "NWCHEM_TARGET=MACX64", "USE_MPI=Y"
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bin.install "../bin/MACX64/nwchem"
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pkgshare.install "basis/libraries"
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pkgshare.install "nwpw/libraryps"
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pkgshare.install Dir["data/*"]
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end
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end
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test do
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cp_r pkgshare/"QA", testpath
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cd "QA" do
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ENV["NWCHEM_TOP"] = pkgshare
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ENV["NWCHEM_TARGET"] = "MACX64"
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ENV["NWCHEM_EXECUTABLE"] = "#{bin}/nwchem"
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system "./runtests.mpi.unix", "procs", "2", "dft_he2+", "prop_mep_gcube", "pspw", "tddft_h2o", "tce_n2"
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end
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end
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end
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