MolSym 0.2.1

A program for molecular symmetry detection and SALC construction

   

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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

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 3.9-3.13, but should work for more recent versions and some older versions as well.

git clone [e-mail]: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>