diff --git a/.bashrc.kuba b/.bashrc.kuba index f7339be..dba700e 100755 --- a/.bashrc.kuba +++ b/.bashrc.kuba @@ -28,9 +28,11 @@ 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 iccifort/2019.1.144-GCC-8.2.0-2.31.1 + module load impi/2018.4.274 + module load matplotlib/3.0.3-Python-3.7.2 module load clusterappl - module load gpaw/Vera/20.1.0 + module load slurm-aliases ;; tetralith* ) module use "$HOME/.modules.kuba/" diff --git a/.modules.kuba/ase/.version b/.modules.kuba/ase/.version new file mode 100644 index 0000000..e69de29 diff --git a/.modules.kuba/ase/Vera/dev.lua b/.modules.kuba/ase/Vera/dev.lua new file mode 100644 index 0000000..af74d4a --- /dev/null +++ b/.modules.kuba/ase/Vera/dev.lua @@ -0,0 +1,24 @@ +whatis("Ase") + +conflict("ASE") + +function ld (m) + if not ( isloaded(m) ) then + load(m) + end +end + +ld("iccifort/2019.1.144-GCC-8.2.0-2.31.1") +ld("impi/2018.4.274") +ld("matplotlib/3.0.3-Python-3.7.2") + +ld("clusterappl") -- Sets up MYNOBACKUP + +local nobackup = os.getenv("MYNOBACKUP") +local root = pathJoin(nobackup, "git/ase/dev") + +prepend_path("PYTHONPATH", root) +prepend_path("PATH", pathJoin(root, "tools")) +prepend_path("PATH", pathJoin(root, "bin")) + +execute {cmd='complete -o default -C "/usr/bin/python3 ' .. root .. '/ase/cli/complete.py" ase', modeA={"load"}} diff --git a/.modules.kuba/gpaw/Vera/20.1.0.lua b/.modules.kuba/gpaw/Vera/20.1.0.lua index be1bf03..69c4acc 100644 --- a/.modules.kuba/gpaw/Vera/20.1.0.lua +++ b/.modules.kuba/gpaw/Vera/20.1.0.lua @@ -1,6 +1,6 @@ whatis([==[My compiled version of GPAW]==]) -conflict("GPAW") +unload("GPAW") function ld (m) if not ( isloaded(m) ) then @@ -13,12 +13,7 @@ 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("ase/dev") ld("libxc/4.3.4") ld("gpaw-setups/0.9.20000") diff --git a/.modules.kuba/gpaw/Vera/dev.lua b/.modules.kuba/gpaw/Vera/dev.lua new file mode 100644 index 0000000..5df4afa --- /dev/null +++ b/.modules.kuba/gpaw/Vera/dev.lua @@ -0,0 +1,24 @@ +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/dev") + +ld("ase/dev") +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"}} diff --git a/.modules.kuba/slurm-aliases.lua b/.modules.kuba/slurm-aliases.lua new file mode 100644 index 0000000..f92f885 --- /dev/null +++ b/.modules.kuba/slurm-aliases.lua @@ -0,0 +1,8 @@ +whatis([==[ +Defines useful SLURM aliases +]==]) + +set_alias("si", 'sinfo -e -o "%9P %4a %8s %.10l %11A %6z %.7m %40N"') +set_alias("q", 'squeue -u $USER -o "%7A %56j %2t %16S %.10M %.10L %.2D %4N"') +set_alias("ql", 'squeue -u $USER -o "%8A %7K %56j %2t %3r %16S %.10M %.10L %.4D %8N %4f"') +set_alias("qa", 'squeue -o "%8A %10u %.6Q %24j %2t %3r %16S %.10M %.10L %.4D %16N" -S t,-p | less')