fairtool - Computational Materials Data Processing made FAIR
FAIR Tool 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.
Project Lead: Dr. Ravindra Shinde
Email : r.l.shinde@utwente.nl
Contributor: Konstantinos Kontogiannis
Email : k.kontogiannis@student.utwente.nl
Funding: 4TU Research Data Fund 4th 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 yourPYTHONPATHincludes the project root. - If
uvis not found, ensure~/.local/binis in yourPATH.
References
1 maintainer
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The following attestation bundles were made for fairtool-0.2.1-py3-none-any.whl:
Publisher:
python-publish.yml on neelravi/fairtool
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Statement type:
https://in-toto.io/Statement/v1 -
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refs/tags/v0.2.1 - Owner: https://github.com/neelravi
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Access:
private
-
Token Issuer:
https://token.actions.githubusercontent.com -
Runner Environment:
github-hosted -
Publication workflow:
python-publish.yml@e5414a386b8c6bff501f877cdab00e19b1750a40 -
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