FAIR Tool - Computational Materials Data made FAIR¶

FAIR Tool Wider Logo

Contributor: Konstantinos Kontogiannis

Email : k.kontogiannis@student.utwente.nl

This repository contains the code for an effective Data Management for computational research.

Fairtool is a command-line interface for processing, analyzing, and visualizing computational materials data. It is designed to work with various calculation output files and provides a streamlined workflow.

This code follows the FAIR principles for data management: data should be Findable, Accessible, Interoperable, and Reusable. The generated data is organized into the following sections:

Organization of the data¶

This following sections showcase how a complex computational materials science calculation output be converted into simpler reusable formats and can be quickly visualized using the built-in tools provided with this code.

Funding: 4TU Research Data Fund 4^th Edition¶

Installing fairtool with uv¶

This guide explains how to install the fairtool package and its dependencies using uv, a fast Python package installer and resolver.

Prerequisites¶

uv installed (see below)
Git (optional, for cloning the repository)

1. Clone the Repository (if needed)¶

git clone https://github.com/neelravi/fairtool.git
cd fairtool

2. Install uv¶

If you don't have uv installed, run:

curl -Ls https://astral.sh/uv/install.sh | sh

This will install uv to ~/.local/bin/uv by default. Make sure this directory is in your PATH.

You may install Python using uv quickly with:

uv python install 3.9

3. Create a Virtual Environment with uv¶

It's recommended to use a virtual environment. You can create one using uv:

uv venv .venv
source .venv/bin/activate

4. Install Dependencies with uv¶

From the project root directory, run:

uv pip install -r requirements.txt

This will install all required dependencies quickly using uv's resolver.

5. Install fairtool (Editable/Development Mode)¶

To install the package in editable mode (recommended for development):

uv pip install -e .

6. Run the CLI¶

You can now run the CLI using:

fair

Troubleshooting¶

Ensure you are using Python 3.9 for best compatibility.
If you see ModuleNotFoundError: No module named 'fairtool', make sure your PYTHONPATH includes the project root.
If uv is not found, ensure ~/.local/bin is in your PATH.