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A python package for handling molecular symmetry.
- Point group detection
- Symmetry element generation
- Character table generation
- SALC generation for atomic basis functions, internal coordinates, and cartesian coordinates
As of now we do not have a better way to install the code other than cloning from GitHub. Create a new conda environment with:
conda create -n "NameYourEnvironment" python=3.X
MolSym is tested with Python 3.8, 3.9, and 3.10 but should work for more recent versions as well.
git clone [email protected]:NASymmetry/MolSym.git
Install the necessary dependencies using pip.
pip install -r <Path to MolSym directory>/requirements.tx
Alternatively, most Python environments come equipped with all but one dependency, so if pip is not desired, installing QCElemental is all that should be required.
conda install -c conda-forge qcelemental
Finally append the MolSym directory to your PYTHONPATH.
export PYTHONPATH=$PYTHONPATH:<Path to MolSym directory>