You must have
gpaw codes on your computer. You can find more information about installation of ASE and GPAW from their related sites.
However, for a simple installation on a Windows 10 computer with WSL, a small installation information is given below:
The Windows Subsystem for Linux allows developers to run a wide range of Linux-based apps and utilities on Windows without the need for a traditional virtual machine or a dualboot setup. More information about installation can be found here.
We are suggesting Ubuntu 20.04 LTS version for gpaw-tools studies.
After installing WSL, we need to control the WSL version of Linux distribution installed in your system. Open Powershell and type:
wsl --list --verbose
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 command:
wsl --set-version Ubuntu-20.04 1
To use a X server on windows, firstly you need to install 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
export LIBGL_ALWAYS_INDIRECT=0 export DISPLAY=localhost:0.0
also you need Tk library
sudo apt install python3-tk
To further package installations, we need PIP installer
sudo apt install python3-pip
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.
You must add this folder to your
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
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/
Now, you can test your GPAW with https://github.com/lrgresearch/gpaw-tools/blob/main/benchmarks/simple_benchmark_2021.py file
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 use files in https://github.com/lrgresearch/gpaw-tools/tree/main/QuickOptimize