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@@ -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 | ||
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## 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: | ||
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`conda create -n "NameYourEnvironment" python=3.X` | ||
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MolSym is tested with Python 3.8, 3.9, and 3.10 but should work for more recent versions as well. | ||
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`git clone [email protected]:NASymmetry/MolSym.git` | ||
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Install the necessary dependencies using `pip`. | ||
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`pip install -r <Path to MolSym directory>/requirements.tx` | ||
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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. | ||
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`conda install -c conda-forge qcelemental` | ||
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Finally append the MolSym directory to your `PYTHONPATH`. | ||
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`export PYTHONPATH=$PYTHONPATH:<Path to MolSym directory>` |