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Installation Instructions for TACAW

Prerequisites

  • Python 3.12 or higher
  • pip package manager

Installation Steps

  1. Create a virtual environment (recommended):

    python3 -m venv tacaw_env
source tacaw_env/bin/activate  # On Windows: tacaw_env\Scripts\activate

  2. Install required packages:

    pip install -r requirements.txt

  3. Special installation notes:

    • OVITO: If you encounter issues installing OVITO via pip, you may need to install it separately:

      pip install ovito --find-links https://www.ovito.org/pip/

    • abtem: The abtem library may require specific installation steps. Check the abtem documentation for detailed installation instructions.

Testing the Installation

Run the main simulation script to verify everything is working:

python3 main.py

Troubleshooting

  • OVITO installation issues: OVITO sometimes requires specific Python versions. Check the OVITO documentation for compatibility.

  • abtem installation: If you encounter abtem issues, refer to the abtem installation guide.

  • Memory issues: For large trajectories, you may need to adjust the batch_size parameter or limit the number of frames processed.

  • ASE compatibility: Ensure your ASE version is compatible with abtem. The requirements.txt specifies compatible versions.