Installation of gpaw-tools

After installing ASE, GPAW, ASAP, KIM and other necessary packages, you can proceed with the installation of gpaw-tools.

Before, we need to install setuptools_scm seperately. Otherwise it can give an error.

 pip3 install setuptools_scm

Then, starting to installation of gpaw-tools, we need to install spglib, docutils, requests, elastic and phonopy packages and their dependencies. If you used conda to install previous packages, you do not need to run the following commands (If you try to run these two command as a single command you may have receive an error).

pip3 install spglib docutils elastic requests phonopy

If you want to use energy consumption measurement feature, install:

pip3 install pyrapl pymongo pandas

Also, lastly, it is good to use a job queue system when you have many inputs to run. GPAW / gpaw-tools can be run with task managers like SLURM. However, if you use your GPAW / gpaw-tools system on your local server/workstation, using Task Spooler is a good idea. It only works on one server for one user. It makes a queue, and run your commands in order. To install tsp command to your Ubuntu system, use:

sudo apt install task-spooler

Now, all needed packages are installed and we can continue with installation of gpaw-tools. In your home folder (~), let’s download the latest development release (you can prefer stable release also, please visit https://www.lrgresearch.org/gpaw-tools/ to get the latest URL)

cd ~
wget https://github.com/lrgresearch/gpaw-tools/archive/refs/heads/main.zip
unzip main.zip

All files will be extracted to a folder called gpaw-tools-main. We need to make this folder to ~/.bashrc file to system-wide reach.

nano ~/.bashrc

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

export PATH=/home/YOURUSERNAME/gpaw-tools-main:$PATH

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

IMPORTANT NOTE FOR GPAW 23.6.0: The version 23.6.0 of GPAW has an error when you want to make DOS calculations. There is a line missing in gpaw/dos.py file. It is already fixed in development version, however, if you are using PIP to install gpaw, you will have this error. You can add that line with a single command. You must run this command only ONCE.

sed -i "166i\ \ \ \ \ \ \ \ from gpaw.calculator import GPAW" "$(python -m site --user-site)/gpaw/dos.py"

Congratulations! You installed all necessary files to run gpaw-tools. You can continue with our usage page, or continue with the examples folder in your gpaw-tools-main folder. All examples have README.md files.