{
    "name": "Nwchem",
    "description": "NWChem: Open Source High-Performance Computational Chemistry",
    "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",
    "mirror": null,
    "homepage": "http://www.nwchem-sw.org",
    "depends": [
        {
            "depend": "gcc",
            "build-depend": false
        },
        {
            "depend": "open-mpi",
            "build-depend": false
        },
        {
            "depend": "openblas",
            "build-depend": false
        },
        {
            "depend": "scalapack",
            "build-depend": false
        }
    ],
    "resource": [],
    "conflicts": [],
    "patches": [],
    "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/*\"]"
    ],
    "version": "6.8.1",
    "file": "nwchem.rb"
}