Nemo¶
Information about nemo.
We assume that the installation will be located in $HOME/source
. If you
use GPAW, you can first follow the introduction on the GPAW website.
Clone it and create a module¶
We create a place for cogef and get the trunk version:
cd
COGEF_SOURCE=$PWD/source/cogef
mkdir -p $COGEF_SOURCE
cd $COGEF_SOURCE
git clone https://gitlab.com/cogef/cogef.git trunk
The current trunk version can then be updated by:
cd $COGEF_SOURCE/trunk
git pull
A specific tag can be loaded by:
cd $COGEF_SOURCE/trunk
# list tags
git tag
# load version 1.0.0
git checkout v1.0.0
We create a module that does the necessary things:
cd
mkdir -p modulefiles/cogef
cd modulefiles/cogef
We create the file trunk
that should read:
#%Module1.0
if {![is-loaded ase]} {module load ase}
# change this to your path
set cogefhome /home/fr/fr_fr/fr_ob1006/source/cogef/trunk
prepend-path PYTHONPATH $cogefhome
prepend-path PATH $cogefhome/bin
Load the module:
module load cogef/trunk
And add the same line in the ~/.bashrc
behind other load commands
Testing¶
Please run the tests:
$ cogef test
When errors occur, check the requirements of COGEF (in particular the ASE version).