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lammps/tools/i-pi/README.md
2024-06-25 13:33:29 -04:00

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This folder used to contain a bundled version of i-PI but the bundled version was removed in 06/2024.

i-PI is available via PyPI using the pip package manager at: https://pypi.org/project/ipi/

Here are the commands to set up a virtual environment and install i-PI into it with all its dependencies.

python -m venv ipienv
source ipienv/bin/activate
pip install --upgrade pip
pip install ipi

For further information and other methods of installing i-PI, please consult the i-PI home page.