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Installation

MolSymPy is tested with Python 3.12–3.13, but should also work with Python 3.9–3.13.

Requirements

  • Python ≥ 3.9
  • ASE
  • NumPy
  • Numba

To create and manipulate molecules as Atoms objects, install ASE:

pip install ase

Install from pip

pip install molsympy

Install from source

git clone https://github.com/hyl-kibou/molsympy.git
cd molsympy
pip install -e .