Installation

Installation of Linux System Configuration

Debian-based distributions (also Windows 11 with WSL)

You can also use the same commands on a pure Debian-based Linux system or Windows systems with WSL. If you do not know how to install Linux on Windows 11 with WSL, you can view this video. On the WSL system, you can use either Debian or Ubuntu. We recommend Ubuntu due to the support provided by Microsoft. First, install the required system files:

$ sudo apt update && sudo apt upgrade -y
$ sudo apt install -y python3-venv python3-pip unzip python-is-python3 \
                 python3-dev libopenblas-dev libxc-dev libscalapack-mpi-dev \
                 libfftw3-dev libkim-api-dev openkim-models libkim-api2 pkg-config \
                 task-spooler

Fedora-based distributions

First, install the required system files:

$ sudo dnf update
$ sudo dnf install python3-devel openblas-devel libxc-devel scalapack-openmpi-devel fftw-devel pkgconf

You also must install kim-api, kim-api-devel, and openkim-models. At the time of writing these instructions, packages for Fedora 43 cannot be installed remotely. Therefore, we must download them, then install them with dnf locally. The order is important:

$ wget https://download.copr.fedorainfracloud.org/results/lecris/cmake-ninja/fedora-rawhide-x86_64/08840866-kim-api/kim-api-2.2.1-11.fc43.x86_64.rpm
$ wget https://download.copr.fedorainfracloud.org/results/lecris/cmake-ninja/fedora-rawhide-x86_64/08840866-kim-api/kim-api-devel-2.2.1-11.fc43.x86_64.rpm
$ wget https://download.copr.fedorainfracloud.org/results/lecris/cmake-ninja/fedora-rawhide-x86_64/08841484-openkim-models/openkim-models-2021.01.28-12.fc43.src.rpm
$ sudo dnf install kim-api-2.2.1-11.fc43.x86_64.rpm
$ sudo dnf install kim-api-devel-2.2.1-11.fc43.x86_64.rpm
$ sudo dnf install openkim-models-2021.01.28-12.fc43.src.rpm

Python Virtual Environment Installation

Then, if you do not have a Python environment, create one and activate it:

$ python -m venv ~/.venv_nw
$ source ~/.venv_nw/bin/activate

Installation of Nanoworks and Python Modules

There are many Python packages needed to be installed. Except GPAW package, which must have some steps to install, Nanoworks handles the dependencies automatically.

If you want to perform DFT calculations only, (which includes ASE and all necessary background libraries for dftsolve):

(.venv_nw) $ pip3 install nanoworks

If you also want to perform Molecular Dynamics (mdsolve) or Machine Learning calculations (mlsolve), you can install the optional dependencies. Note the use of quotes to prevent terminal parsing errors.

For Molecular Dynamics: Installs ASAP3 and KIM (kimpy).

(.venv_nw) $ pip3 install "nanoworks[md]"

For Machine Learning Potentials: Installs PyTorch, MACE (Multi-Atomic Cluster Expansion), CHGNet (Charge-Informed Graph Neural Network), and SevenNet (Scalable Equivariance Enabled Neural Network).

(.venv_nw) $ pip3 install "nanoworks[ml]"

To install everything (DFT base, MD, and ML):

(.venv_nw) $ pip3 install "nanoworks[all]"

Installation of GPAW (Required for DFT)

Although Nanoworks automatically installs ASE, GPAW requires manual compilation specific to your Linux system’s MPI and C compilers. Since Nanoworks has already installed ASE in the previous step, you can safely build GPAW now.

Creating a siteconfig.py file is important. You can use any text editor. Here, we are creating a file with the cat command, writing necessary information inside it, then closing it with the Ctrl-D command (^D).

(.venv_nw) $ mkdir -p ~/.gpaw
(.venv_nw) $ cat > ~/.gpaw/siteconfig.py
fftw = True
scalapack = True
libraries = ['xc', 'blas', 'fftw3', 'scalapack-openmpi']
^D

If you have problems with libraries fftw, scalapack, you can remove them from the siteconfig.py file. They are simply optional. Then continue to install gpaw:

(.venv_nw) $ pip3 install --upgrade gpaw

Use gpaw info to see installation information. However, PAW datasets are not installed yet. To install them, first create a directory under ~/.gpaw and then install PAW datasets:

(.venv_nw) $ mkdir ~/.gpaw/gpaw-setups
(.venv_nw) $ gpaw install-data --gpaw ~/.gpaw/gpaw-setups/