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path: root/homebrew/nwchem/.make.sh-auto
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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/*"]