Installation on WSL
Installation on a Windows 10 system (with WSL1)
This installation note is explaining how to install WSL1 and other required tools to study gpaw-tools on a Windows 10 system. WSLg is coming on default at Windows 11 and the installation note for Windows 11 is explaining similar things but using WSLg. If you are using Windows 11, please continue from here. We are suggesting Ubuntu 20.04 LTS version for gpaw-tools studies.
WSL Version Control
After activating the WSL, and installing an Ubuntu system for the Microsoft Store application, we need to control the WSL version of Linux distribution installed in your system. Open Powershell and type:
wsl --list --verbose
The result will be something like:
NAME STATE VERSION
Ubuntu-20.04 Running 1
Your WSL distribution version must be “1”, not “2”. If it is not, change the WSL distribution version with the command:
wsl --set-version Ubuntu-20.04 1
Update, upgrade, and XWindows
Open Ubuntu, finish the installation of it, then update your Linux system with:
sudo apt update
sudo apt upgrade
To use an X server on Windows, firstly you need to install a few files (not necessary if you do not use matplotlib features.)
sudo apt install libglu1-mesa-dev freeglut3 freeglut3-dev mesa-common-dev
You also need to install XMing on Windows. In new WSL installations, the following line must be added to ~/.bashrc file. You can use the nano editor to do this:
nano ~/.bashrc
and add these lines at the end of the file
export LIBGL_ALWAYS_INDIRECT=0
export DISPLAY=localhost:0.0
After editing the ~/.bashrc file quit the current shell session and start a new one (or you can use the source ~/.bashrc command).
Installation on a Windows 11 system (with WSL2 and WSLg)
This installation note is explaining how to install WSLg and other required tools to study gpaw-tools on a Windows 11 system. WSL2 is coming on default at Windows 11. With WSLg you will not need to install XMing to your Windows system and Ubuntu packages libglu1-mesa-dev freeglut3 freeglut3-dev mesa-common-dev to your system. We are suggesting Ubuntu 20.04 LTS version for gpaw-tools studies.
Open Ubuntu, finish the installation of it, then update your Linux system with:
sudo apt update
sudo apt upgrade
You do not need to install X server on your Windows to use with WSLg.
WSL2 memory problem
By default, the WSL2 will consume up to 50% of the total system memory up to 8GB at max. However, it is possible to configure an upper limit for the memory and swap usage. Firstly, you must create a .wslconfig file in your Windows-related home directory (C:\Users<user>). And for 14GB RAM and 32 GB Swap, add the following information to that file:
[wsl2]
memory=14GB
swap=32GB
Then, open Powershell or terminal and run:
wsl --shutdown
Then, you can continue with the new RAM-Swap settings.
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 the installation of ASE and GPAW from their related sites.
You need the Tk library for GUI, unzip for file unzipping, and for further package installations, we need a 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 the ~/.bashrc file quit the current shell session and start a new one (or you can use the 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 modeling. 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.