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- **data extraction**: geometries, energies, molecular properties (e.g. charges or NMR shieldings), or geometric parameters (distances, angles, dihedrals) from output files | ||
- **data analysis**: easy export to [pandas](https://pandas.pydata.org/) for statistical analysis or visualization | ||
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A quick-start guide is [available](). More documentation is [here](https://cctk.readthedocs.io/). | ||
A quick-start guide is [available](https://cctk.readthedocs.io/en/latest/quick-start.html). More documentation is [here](https://cctk.readthedocs.io/). | ||
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*cctk* is primarily designed for use with [Gaussian 16](https://gaussian.com). Some support is provided for other file formats (`.xyz`, `.mol2`, `.pdb`, [Schrodinger](https://www.schrodinger.com) `mae`, and [Orca]() `.inp`). | ||
*cctk* is primarily designed for use with [Gaussian 16](https://gaussian.com). Some support is provided for other file formats (`.xyz`, `.mol2`, `.pdb`, [Schrodinger](https://www.schrodinger.com) `mae`, and [Orca]() `.inp`). | ||
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## Installation | ||
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### First Time | ||
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*cctk* is easy to install! It should work on any system where Python works. | ||
*cctk* is easy to install! It should work on any system where Python works. | ||
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With Python 3.7 or later, type: | ||
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If you don't have [pip](https://pypi.org/project/pip/) or virtual environments available on your system, then we recommend installing Anaconda first: | ||
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1. Go to [https://www.anaconda.com/distribution/](https://www.anaconda.com/distribution/). Download the Python 3 installer appropraite to your system and run it. | ||
1. Go to [https://www.anaconda.com/distribution/](https://www.anaconda.com/distribution/). Download the Python 3 installer appropriate to your system and run it. | ||
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2. Create a virtual environment to use with *cctk*: | ||
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### Upgrading | ||
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*cctk* is undergoing active development. To upgrade to the latest stable release: | ||
*cctk* is undergoing active development. To upgrade to the latest stable release: | ||
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``` | ||
pip install --upgrade cctk | ||
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$ pip install --upgrade [email protected]:ekwan/cctk.git@master | ||
``` | ||
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Alternatively, clone the repository. Then, from within the repository folder, run: | ||
Alternatively, clone the repository. Then, from within the repository folder, run: | ||
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``` | ||
pip install --upgrade . | ||
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make html | ||
``` | ||
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This command will require the `sphinx` and `sphinx-bootstrap-theme` packages to be installed first. Once generated, the documentation will be available locally at: `docs/_build/html/index.html`. | ||
This command will require the `sphinx` and `sphinx-bootstrap-theme` packages to be installed first. Once generated, the documentation will be available locally at: `docs/_build/html/index.html`. | ||
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## Fine Print | ||
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### Authors: | ||
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*cctk* was written by Corin Wagen (Harvard University) and Eugene Kwan. | ||
Please email `[email protected]` or `[email protected]` with any questions or bug reports; we will do our best! We also welcome contributors! | ||
Please email `[email protected]` or `[email protected]` with any questions or bug reports; we will do our best! We also welcome contributors! | ||
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### How to Cite: | ||
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