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Diffstat (limited to 'homebrew/nwchem/.beer')
| -rw-r--r-- | homebrew/nwchem/.beer | 64 |
1 files changed, 64 insertions, 0 deletions
diff --git a/homebrew/nwchem/.beer b/homebrew/nwchem/.beer new file mode 100644 index 000000000..f8865d01a --- /dev/null +++ b/homebrew/nwchem/.beer @@ -0,0 +1,64 @@ +{ + "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" +}
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