Installation

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1. Clone the repository: git clone https://github.com/raulorteg/QuantumDeepField_molecule

2. Create the python virtual environment (I use python 3.9.14): virtualenv --py=python3.9 qdf

3. Activate virtualenv source qdf/bin/activate

4. Install requirements python -m pip install -r requirements.txt Note: Your system might need a different torch installation (https://pytorch.org/get-started/locally/)