Installation

This guide will walk you through the process of installing NET-Finder and its dependencies.

System Requirements

Before installing NET-Finder, ensure that your system meets the following requirements:

  • Operating System: Linux, macOS, or Windows with WSL (Windows Subsystem for Linux)

  • Python: version 3.8 or higher

  • Git: for cloning the repository

Dependencies

NET-Finder requires the following Python packages:

  • ASE (Atomic Simulation Environment)

  • matplotlib

  • scipy

  • numpy

  • psutil

These will be installed automatically during the NET-Finder installation process.

Installation Steps

  1. Clone the NET-Finder repository:

    git clone https://github.com/your-repo/NET-Finder.git
cd NET-Finder

  2. (Optional) Create and activate a virtual environment:

    python -m venv net-finder-env
source net-finder-env/bin/activate  # On Windows, use `net-finder-env\Scripts\activate`

  3. Add NET-Finder to your Python path:

    export PYTHONPATH=/path/to/your/NET-Finder:$PYTHONPATH

    You may want to add this line to your shell configuration file (e.g., .bashrc or .bash_profile) to make it permanent.

Installing Optional Dependencies

Depending on your specific use case, you might need to install additional packages:

  • For VASP calculations:

    pip install ase-vasp

  • For visualization:

    pip install ase-gui

Troubleshooting

If you encounter any issues during installation, please check the following:

  1. Ensure that you have the latest version of pip:

    pip install --upgrade pip

  2. If you’re having issues with a specific dependency, try installing it separately:

    pip install ase matplotlib scipy numpy

  3. Check that your system’s Python version meets the requirements:

    python --version

If you continue to experience problems, please open an issue on the NET-Finder GitHub repository with details about the error and your system configuration.