* Added lmod module for OPENIB-based nwchem installation on Wahab.

wahab/builds/nwchem/lmod/7.0.0-ib.lua

@@ -0,0 +1,32 @@
+-- -*- lua -*-
+
+whatis([[Name : NWChem]])
+whatis([[Version : 7.0.0-ib]])
+whatis([[Short description : NWChem (OPENIB, non-containerized)]])
+
+
+help([[
+NWChem computational chemistry software suite.
+Built with ARMCI_NETWORK=OPENIB, gcc, OpenMPI 3.1.4.
+This version is NOT containerized.
+]])
+
+prereq("openmpi")
+
+local nwchem_root = "/shared/apps/manual/nwchem/7.0.0"
+local nwchem_data_root = nwchem_root .. "/data"
+local nwchem_bin_root = nwchem_root .. "/gcc7.3-openmpi3.1.4/LINUX64.OPENIB.internalblas"
+
+setenv("NWCHEM_ROOT", nwchem_bin_root)
+setenv("NWCHEM_DATA_ROOT", nwchem_data_root)
+prepend_path("PATH", nwchem_bin_root .. "/bin", ":")
+-- prepend_path("LD_LIBRARY_PATH", "/cm/shared/apps/gaussian/g09revB.01/g09/amd64/gv/lib/", ":")
+-- prepend_path("LD_LIBRARY_PATH", "/cm/shared/apps/gaussian/g09revB.01/g09/amd64/gv/lib/MesaGL", ":")
+
+-- WARNING: Training slashes below are NOT optional!
+setenv("NWCHEM_BASIS_LIBRARY", nwchem_data_root .. "/libraries/")
+setenv("NWCHEM_QMESH_DATA", nwchem_data_root .. "/nwpw/xc/vdw-DF/vdw_qmesh.dat")
+setenv("NWCHEM_NWPW_LIBRARY", nwchem_data_root .. "/libraryps/")
+
+
+