Clusterappl and GPAW modules on Vera

.modules.kuba/gpaw/Vera/20.1.0.lua

@@ -0,0 +1,29 @@
+whatis([==[My compiled version of GPAW]==])
+
+conflict("GPAW")
+
+function ld (m)
+    if not ( isloaded(m) ) then
+        load(m)
+    end
+end
+
+ld("clusterappl")
+
+local nobackup = os.getenv("MYNOBACKUP")
+local root     = pathJoin(nobackup, "git/gpaw/20.1.0")
+
+ld("iccifort/2019.5.281")
+ld("impi/2018.5.288")
+ld("imkl/2019.5.281")
+ld("Python/3.7.4")
+ld("SciPy-bundle/2019.10-Python-3.7.4")
+ld("ASE/3.19.0-Python-3.7.4")
+ld("libxc/4.3.4")
+ld("gpaw-setups/0.9.20000")
+
+setenv("OMP_NUM_THREADS", 1)
+prepend_path("PATH", pathJoin(root, "tools"))
+prepend_path("PYTHONPATH", root)
+prepend_path("PYTHONPATH", pathJoin(root, "build/lib.linux-x86_64-3.7"))
+execute {cmd='complete -o default -C "/usr/bin/python3 ' .. root .. '/gpaw/cli/complete.py" gpaw', modeA={"load"}}