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MolSym
A python package for handling molecular symmetry.
Capabilities
- Point group detection
- Molecule symmetrization
- Symmetry element generation
- Character table generation
- SALC generation for atomic basis functions, internal coordinates, and cartesian coordinates
Installing
We recommend installing MolSym into its own environment. For example, with conda:
conda create -n "NameYourEnvironment" python=3.X
conda activate "NameYourEnvironment"
MolSym is available on PyPI and can be installed with pip:
pip install molsym
MolSym is tested with Python 3.9-3.13, but should work for more recent versions and some older versions as well. Some features rely on the optional QCElemental dependency, which can be pulled in with:
pip install "molsym[qcel]"
Development installation
To work on MolSym itself, clone the repository and install it in editable mode:
git clone https://github.com/NASymmetry/MolSym.git # or git@github.com:NASymmetry/MolSym.git
cd MolSym
pip install -e .
Include the optional QCElemental-backed features with:
pip install -e ".[qcel]"
1 maintainer
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