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modules: Add jfojt and trossi gpaw modules

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Add gpaw-setups module
This commit is contained in:
Jakub Fojt
2020-02-17 14:08:17 +01:00
parent 73c948b25c
commit 129748fd8c
5 changed files with 36 additions and 25 deletions
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11
.bashrc.kuba
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@@ -6,9 +6,7 @@
[[ $- != *i* ]] && return
source_existing() {
if [ -f "$1" ]; then
source "$1"
fi
[ -f "$1" ] && source "$1"
}
alias ls='ls --color=auto'
@@ -29,12 +27,7 @@ source_existing ~/.bash_prompt.kuba
# Source lmod module setup
source_existing /usr/share/lmod/lmod/init/profile
[ -x "$(command -v module)" ] && module use "$HOME/.modules.kuba/"
if [ "$(hostname)" == "kubaDesktop" ] || [ "$(hostname)" == "kubaArch-Laptop" ]; then
GPAW_SETUP_BASE="/home/kuba/gpaw-setups/0.9.20000/"
export GPAW_SETUP_PATH="${GPAW_SETUP_BASE}gpaw-basis-pvalence-0.9.20000/:${GPAW_SETUP_BASE}gpaw-setups-0.9.20000/"
fi
[ -e /usr/share/lmod/lmod/init/profile ] && module use "$HOME/.modules.kuba/"
if xhost >& /dev/null ; then
# X is running

7
.modules.kuba/gpaw-setups/0.9.20000.lua
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@@ -1,6 +1,7 @@
local name = myModuleName()
local version = myModuleVersion()
local root = pathJoin("~/gpaw-setups", version)
local home = os.getenv("HOME")
local setups_root = pathJoin(home, "gpaw-setups", version)
prepend_path("GPAW_SETUP_PATH", pathJoin(root, "gpaw-setups-" .. version))
prepend_path("GPAW_SETUP_PATH", pathJoin(root, "gpaw-basis-pvalence-" .. version))
prepend_path("GPAW_SETUP_PATH", pathJoin(setups_root, "gpaw-setups-" .. version))
prepend_path("GPAW_SETUP_PATH", pathJoin(setups_root, "gpaw-basis-pvalence-" .. version))

14
.modules.kuba/gpaw/jfojt.lua Normal file
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@@ -0,0 +1,14 @@
local name = myModuleName()
local version = myModuleVersion()
local platform = "linux-x86_64-ubuntu-3.6"
local home = os.getenv("HOME")
local gpaw_root = pathJoin(home, "git", version .. "-gpaw")
load("gpaw-setups/0.9.20000")
setenv("OMP_NUM_THREADS", 1)
prepend_path("PYTHONPATH", gpaw_root)
prepend_path("PYTHONPATH", pathJoin(gpaw_root, "build/lib." .. platform))
prepend_path("PATH", pathJoin(gpaw_root, "tools"))
prepend_path("PATH", pathJoin(gpaw_root, "build/bin." .. platform))
execute {cmd='complete -o default -C "/usr/bin/python3 ' .. gpaw_root .. '/gpaw/cli/complete.py" gpaw', modeA={"load"}}

11
.modules.kuba/gpaw/stable.lua
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@@ -1,11 +0,0 @@
local name = myModuleName()
local version = myModuleVersion()
local platform = "linux-x86_64-ubuntu-3.6"
local root = "~/git/gpaw-trossi"
setenv("OMP_NUM_THREADS", 1)
prepend_path("PYTHONPATH", root)
prepend_path("PYTHONPATH", pathJoin(root, "build/lib." .. platform))
prepend_path("PATH", pathJoin(root, "tools"))
prepend_path("PATH", pathJoin(root, "build/bin." .. platform))
execute {cmd='complete -o default -C "/usr/bin/python3' .. root .. '/gpaw/cli/complete.py" gpaw', modeA={"load"}}

14
.modules.kuba/gpaw/trossi.lua Normal file
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@@ -0,0 +1,14 @@
local name = myModuleName()
local version = myModuleVersion()
local platform = "linux-x86_64-ubuntu-3.6"
local home = os.getenv("HOME")
local gpaw_root = pathJoin(home, "git", version .. "-gpaw")
load("gpaw-setups/0.9.20000")
setenv("OMP_NUM_THREADS", 1)
prepend_path("PYTHONPATH", gpaw_root)
prepend_path("PYTHONPATH", pathJoin(gpaw_root, "build/lib." .. platform))
prepend_path("PATH", pathJoin(gpaw_root, "tools"))
prepend_path("PATH", pathJoin(gpaw_root, "build/bin." .. platform))
execute {cmd='complete -o default -C "/usr/bin/python3 ' .. gpaw_root .. '/gpaw/cli/complete.py" gpaw', modeA={"load"}}