7 files changed, 102 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"
+}
+\ No newline at end of file
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/*"]
diff --git a/homebrew/nwchem/_metadata/description b/homebrew/nwchem/_metadata/description
new file mode 100644
index 000000000..b4c06c23c
--- /dev/null
+++ b/homebrew/nwchem/_metadata/description
@@ -0,0 +1 @@
+NWChem: Open Source High-Performance Computational Chemistry
diff --git a/homebrew/nwchem/_metadata/homepage b/homebrew/nwchem/_metadata/homepage
new file mode 100644
index 000000000..61e266539
--- /dev/null
+++ b/homebrew/nwchem/_metadata/homepage
@@ -0,0 +1 @@
+http://www.nwchem-sw.org
diff --git a/homebrew/nwchem/_metadata/name b/homebrew/nwchem/_metadata/name
new file mode 100644
index 000000000..ad2928082
--- /dev/null
+++ b/homebrew/nwchem/_metadata/name
@@ -0,0 +1 @@
+Nwchem
diff --git a/homebrew/nwchem/_metadata/version b/homebrew/nwchem/_metadata/version
new file mode 100644
index 000000000..5f6c0863a
--- /dev/null
+++ b/homebrew/nwchem/_metadata/version
@@ -0,0 +1 @@
+6.8.1
diff --git a/homebrew/nwchem/download.sh b/homebrew/nwchem/download.sh
new file mode 100755
index 000000000..32bcee16d
--- /dev/null
+++ b/homebrew/nwchem/download.sh
@@ -0,0 +1 @@
+wget 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
+\ No newline at end of file