diff --git a/.bashrc.kuba b/.bashrc.kuba index 5e690dc..81308f0 100755 --- a/.bashrc.kuba +++ b/.bashrc.kuba @@ -23,15 +23,24 @@ source_existing ~/.bash_prompt.kuba # Source lmod module setup source_existing /usr/share/lmod/lmod/init/profile -if [ -e /usr/share/lmod/lmod/init/profile ]; then - module use "$HOME/.modules.kuba/" - module load python-wrap/3 -fi -case $hostname in +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 esac if xhost >& /dev/null ; then diff --git a/.modules.kuba/clusterappl.lua b/.modules.kuba/clusterappl.lua index ab8aeca..4d4a742 100644 --- a/.modules.kuba/clusterappl.lua +++ b/.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") diff --git a/.modules.kuba/gpaw/Tetralith/20.1.0.lua b/.modules.kuba/gpaw/Tetralith/20.1.0.lua new file mode 100644 index 0000000..d3ec0b0 --- /dev/null +++ b/.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"}}