Ubuntu Linux installation

After installing Ubuntu on your PC, you just need to update and upgrade, before continuing:

sudo apt update
sudo apt upgrade

Installation of ASE and GPAW

After preparing your Linux system, you must have ase and gpaw codes on your computer. You can find more information about installation of ASE and GPAW from their related sites.

You need Tk library for GUI, unzip for file unzipping and for further package installations, we need PIP installer

sudo apt install python3-tk python3-pip unzip python-is-python3

Install ASE and other math, parallel, dev libraries

pip3 install --upgrade --user ase

At this point, PIP can give some warnings as:

WARNING: The scripts f2py, f2py3 and f2py3.8 are installed in '/home/YOURUSERNAME/.local/bin' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts ase, ase-build, ase-db, ase-gui, ase-info and ase-run are installed in '/home/YOURUSERNAME/.local/bin' 
which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.

Add the following line at the end of your ~/.bashrc file.

export PATH=/home/YOURUSERNAME/.local/bin:$PATH

After editing ~/.bashrc file quit the current shell session and start a new one (or you can use source ~/.bashrc command). Then continue,

sudo apt install python3-dev libopenblas-dev libxc-dev libscalapack-mpi-dev libfftw3-dev

Create a siteconfig.py file:

$ mkdir -p ~/.gpaw
$ cat > ~/.gpaw/siteconfig.py
fftw = True
scalapack = True
libraries = ['xc', 'blas', 'fftw3', 'scalapack-openmpi']
^D

NOTE: If the user wants to use exchange correlations listed in libxc library, ‘xc’ must be listed in the libraries line as shown above.

Then install gpaw

pip3 install --upgrade --user gpaw

NOTE: If the user wants to use gpaw-tools versions 23.7.0 and before, GPAW version 22.8.0 must be used. The above command will be pip3 install --upgrade --user gpaw==22.8.0

Use gpaw info to see information about installation. However, PAW-datasets are not installed yet. To install it, firstly create a directory under ~/.gpaw then install PAW datasets

mkdir ~/.gpaw/gpaw-setups
gpaw install-data ~/.gpaw/gpaw-setups/

Installation of ASAP and KIM for Quick Optimization

For quick optimization, we need simple interatomic modelling. For this, we need ASAP3 for ASE, then we must use KIM with OpenKIM models and kimpy libraries.

pip install --upgrade --user ase asap3
sudo add-apt-repository ppa:openkim/latest
sudo apt-get update
sudo apt-get install libkim-api-dev openkim-models libkim-api2 pkg-config
pip3 install kimpy

Then you can continue on installation of gpaw-tools