Get rid of gpaw and ase modules

This commit is contained in:
2022-01-27 17:10:09 +01:00
parent e3a67128fa
commit 135b6c5ea3
8 changed files with 0 additions and 85 deletions

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@@ -1,27 +0,0 @@
whatis("Ase")
conflict("ASE")
function ld (m)
if not ( isloaded(m) ) then
load(m)
end
end
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
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"}}

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local name = myModuleName()
local version = myModuleVersion()
local home = os.getenv("HOME")
local setups_root = pathJoin(home, "gpaw-setups", version)
prepend_path("GPAW_SETUP_PATH", pathJoin(setups_root, "gpaw-setups-" .. version))
prepend_path("GPAW_SETUP_PATH", pathJoin(setups_root, "gpaw-basis-pvalence-" .. version))

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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"}}

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dev.lua

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whatis([==[My compiled version of GPAW]==])
unload("GPAW")
function ld (m)
if not ( isloaded(m) ) then
load(m)
end
end
ld("ase/dev")
ld("libxc/4.3.4")
ld("gpaw-setups/0.9.20000")
local _, version = splitFileName(myModuleVersion())
local nobackup = os.getenv("MYNOBACKUP")
local root = pathJoin(nobackup, "git/gpaw", version)
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"}}

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@@ -1 +0,0 @@
dev.lua