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-rw-r--r--homebrew/nwchem/.make.sh-auto33
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/*"]