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
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)
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.
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).
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.