2b. Setup the Conda environmentΒΆ

We assume Conda is installed and operational and will now set up a Conda virtual environment called aiida-vasp and prepare it:

% cd ~
% mkdir aiida-vasp
% cd aiida-vasp
% conda create -n aiida-vasp python=3
% source activate aiida-vasp
% conda install gcc_linux-64 gxx_linux-64 ipython

The command conda activate aiida-vasp enables the Conda environment aiida-vasp. All the settings, installs or running are always done in this Conda environment. It is mandatory to activate this every time logging to this computer. Please also remember to activate this everytime you need to make changes to the respective environments. You can of course created multiple Conda environments depending on your use case or versions you would like to have installed.

To enable tab completions, the file $CONDA_PREFIX/etc/conda/activate.d/env_vars.sh needs to be created with the following content:

#!/bin/sh
export AIIDA_PATH=~/aiida-vasp
eval "$(_VERDI_COMPLETE=source verdi)"
export HOST=`hostname`

and $CONDA_PREFIX/etc/conda/deactivate.d/env_vars.sh containing:

#!/bin/sh
export HOST=`hostname`

In order to enable the recently placed files, we need to reactivate the Conda environment by issuing the following:

% conda deactivate
% conda activate aiida-vasp