diff --git a/.bashrc.kuba b/.bashrc.kuba index dba700e..8342b2c 100755 --- a/.bashrc.kuba +++ b/.bashrc.kuba @@ -28,9 +28,10 @@ source_existing /usr/share/lmod/lmod/init/profile case $(hostname) in vera* ) module use "$HOME/.modules.kuba/" - 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 iccifort/2019.5.281 + module load impi/2018.5.288 + module load imkl/2019.5.281 + module load Python/3.7.4 module load clusterappl module load slurm-aliases ;; diff --git a/.modules.kuba/ase/Vera/dev.lua b/.modules.kuba/ase/Vera/dev.lua index af74d4a..2e7ef66 100644 --- a/.modules.kuba/ase/Vera/dev.lua +++ b/.modules.kuba/ase/Vera/dev.lua @@ -8,9 +8,12 @@ function ld (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("iccifort/2019.5.281") +ld("impi/2018.5.288") +ld("imkl/2019.5.281") +ld("Python/3.7.4") +ld("Tkinter/3.7.4") +ld("matplotlib/3.1.1-Python-3.7.4") ld("clusterappl") -- Sets up MYNOBACKUP diff --git a/.modules.kuba/clusterappl.lua b/.modules.kuba/clusterappl.lua index 4d4a742..b2eac38 100644 --- a/.modules.kuba/clusterappl.lua +++ b/.modules.kuba/clusterappl.lua @@ -19,6 +19,7 @@ setenv("MYNOBACKUP", nobackup) setenv("USERAPPL", userappl) prepend_path("PYTHONPATH", pythonp) +prepend_path("PYTHONPATH", ".") prepend_path("PATH", binp) -prepend_path("PATH", libp) +prepend_path("LD_LIBRARY_PATH", libp) execute {cmd='`snakemake --bash-completion`', modeA={"load"}} diff --git a/.modules.kuba/gpaw/Vera/20.1.0.lua b/.modules.kuba/gpaw/Vera/20.1.0.lua index 69c4acc..98af6c2 100644 --- a/.modules.kuba/gpaw/Vera/20.1.0.lua +++ b/.modules.kuba/gpaw/Vera/20.1.0.lua @@ -8,15 +8,13 @@ function ld (m) end end -ld("clusterappl") - -local nobackup = os.getenv("MYNOBACKUP") -local root = pathJoin(nobackup, "git/gpaw/20.1.0") - ld("ase/dev") ld("libxc/4.3.4") ld("gpaw-setups/0.9.20000") +local nobackup = os.getenv("MYNOBACKUP") +local root = pathJoin(nobackup, "git/gpaw/20.1.0") + setenv("OMP_NUM_THREADS", 1) prepend_path("PATH", pathJoin(root, "tools")) prepend_path("PYTHONPATH", root) diff --git a/.modules.kuba/gpaw/Vera/dev.lua b/.modules.kuba/gpaw/Vera/dev.lua index 5df4afa..35a5c31 100644 --- a/.modules.kuba/gpaw/Vera/dev.lua +++ b/.modules.kuba/gpaw/Vera/dev.lua @@ -8,15 +8,13 @@ function ld (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") +local nobackup = os.getenv("MYNOBACKUP") +local root = pathJoin(nobackup, "git/gpaw/dev") + setenv("OMP_NUM_THREADS", 1) prepend_path("PATH", pathJoin(root, "tools")) prepend_path("PYTHONPATH", root)