Changes in modules

.bashrc.kuba

@@ -23,15 +23,24 @@ source_existing ~/.bash_prompt.kuba
 
 # Source lmod module setup
 source_existing /usr/share/lmod/lmod/init/profile
+
+case $(hostname) in
+    vera* )
+        module use "$HOME/.modules.kuba/"
+        module load Python/3.7.4
+        module load clusterappl
+        module load gpaw/Vera/20.1.0
+        ;;
+    tetralith* )
+        module use "$HOME/.modules.kuba/"
+        module load Python/3.6.3-anaconda-5.0.1-nsc1
+        module load clusterappl
+        ;;
+    * )
         if [ -e /usr/share/lmod/lmod/init/profile ]; then
            module use "$HOME/.modules.kuba/"
            module load python-wrap/3
         fi
-
-case $hostname in
-    vera* )
-        module load clusterappl
-        module load gpaw/Vera/20.1.0
 esac
 
 if xhost >& /dev/null ; then

.modules.kuba/clusterappl.lua

@@ -2,12 +2,16 @@ whatis([==[
 Creates $USERAPPL environment variable and adds paths
 ]==])
 
+local pyver = subprocess([[python --version 2>&1 | sed 's/.*\([23]\.[0-9]\).*/\1/']])
+if pyver:sub(1, 1) == "2" then
+    LmodError("Must have Python 3 loaded")
+end
+
 local home      = os.getenv("HOME")
 local nobackup  = pathJoin(home, "nobackup")
 local userappl  = pathJoin(nobackup, "appl")
 local git       = pathJoin(nobackup, "git")
-
-local pythonp   = pathJoin(userappl, "lib/python3.7/site-packages")
+local pythonp   = pathJoin(userappl, "lib", "python" .. pyver, "site-packages")
 local binp      = pathJoin(userappl, "bin")
 local libp      = pathJoin(userappl, "lib")
 

.modules.kuba/gpaw/Tetralith/20.1.0.lua

@@ -0,0 +1,26 @@
+whatis([==[My compiled version of GPAW]==])
+
+unload("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("Python/3.6.7-env-nsc1-gcc-2018a-eb")
+-- ld("Python/3.6.3-anaconda-5.0.1-nsc1")
+ld("ASE/3.18.0-nsc1")
+
+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"}}