86 lines
3.0 KiB
Ruby
86 lines
3.0 KiB
Ruby
class Nwchem < Formula
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desc "High-performance computational chemistry tools"
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homepage "https://nwchemgit.github.io"
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url "https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-src.2020-10-12.tar.bz2"
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version "7.0.2"
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sha256 "d9d19d87e70abf43d61b2d34e60c293371af60d14df4a6333bf40ea63f6dc8ce"
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license "ECL-2.0"
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revision 2
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livecheck do
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url "https://github.com/nwchemgit/nwchem.git"
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regex(/^v?(\d+(?:\.\d+)+)-release$/i)
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end
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bottle do
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sha256 cellar: :any, monterey: "bf4b2dfa17eb48b600343b6488980fd8ef988cd20bab9ad67b7e5abd82c0f076"
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sha256 cellar: :any, big_sur: "e652f67d76cad24fc36ca61c54fec440692c493217d857604f180244e647ebab"
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sha256 cellar: :any, catalina: "c94e9afb94a3c8f8ab43bf4ffad7d1004ddd696dc56f68dfb3624023c44c0190"
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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 "python@3.10"
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depends_on "scalapack"
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# patches for compatibility with python@3.10
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# https://github.com/nwchemgit/nwchem/issues/271
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patch do
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url "https://github.com/nwchemgit/nwchem/commit/638401361c6f294164a4f820ff867a62ac836fd5.patch?full_index=1"
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sha256 "20516447b75bde548eb7e40faafcc5d310e8236a7cd3e44f53a753ac1312530e"
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end
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patch do
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url "https://github.com/nwchemgit/nwchem/commit/cd0496c6bdd58cf2f1004e32cb39499a14c4c677.patch?full_index=1"
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sha256 "1ff3fdacdebb0f812f6f14c423053a12f2389b0208b8809f3ab401b066866ffc"
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end
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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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# needed to use python 3.X to skip using default python2
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ENV["PYTHONVERSION"] = Language::Python.major_minor_version "python3"
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ENV["BLASOPT"] = "-L#{Formula["openblas"].opt_lib} -lopenblas"
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ENV["LAPACK_LIB"] = "-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", "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", "0", "dft_he2+", "pyqa3", "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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