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Merge pull request #30 from NASymmetry/sgoodlett-patch-1
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Update README.md
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sgoodlett authored Jul 19, 2024
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Expand Up @@ -35,3 +35,25 @@ A python package for handling molecular symmetry.
- 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 3.8, 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>`

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