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
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
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
$ 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
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 install 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