Metadata-Version: 2.1
Name: compchem-si
Version: 0.1.0
Summary: A plugin for generating SI data from Gaussian output files
Keywords: gaussian,electronic structure calculations
Author-email: Kevin Lefrancois-Gagnon <kgagnon@lakeheadu.ca>, Robert Mawhinney <rmawhinn@lakeheadu.ca>
Requires-Python: >=3.10
Description-Content-Type: text/markdown
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 3 - Alpha
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: pillow
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Requires-Dist: reportlab
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Project-URL: Source, https://github.com/kmlefran/compchem-si
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing


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# Molecule Reorientation and .sum file handling

This package provides utilities to take Gaussian output files and generate a page containing information on the molecule. The page currently contains a visual representation of the molecule, its associated energy in Hartree, and its molecular geometry.

# Authors
Kevin Lefrancois-Gagnon
Robert C. Mawhinney

# Installation
```
pip install compchem-si
```

# Example Usage:
```python

