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).