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{
"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"
}
|
