diff options
Diffstat (limited to 'homebrew/nwchem/.make.sh-auto')
-rw-r--r-- | homebrew/nwchem/.make.sh-auto | 33 |
1 files changed, 33 insertions, 0 deletions
diff --git a/homebrew/nwchem/.make.sh-auto b/homebrew/nwchem/.make.sh-auto new file mode 100644 index 000000000..d2cb6646c --- /dev/null +++ b/homebrew/nwchem/.make.sh-auto @@ -0,0 +1,33 @@ +pkg:setup +pkgshare.install "QA" +cd "src" +(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" +make nwchem_config NWCHEM_MODULES=all python +make 64_to_32 +make NWCHEM_TARGET=MACX64 USE_MPI=Y +bin.install "../bin/MACX64/nwchem" +pkgshare.install "basis/libraries" +pkgshare.install "nwpw/libraryps" +pkgshare.install Dir["data/*"] |