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README.md

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![pysisyphus logo](resources/logo_new_cut_small.png)
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**As of November 2024 I'm no longer in academia. I've no longer access to commerical/closed-source codes like Gaussian or Turbomole, nor to scientific papers. Consider pysisyphus to be unmaintained.**
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<p align="center">
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<img src="resources/logo_new_cut_small.png" alt="pysisyphus logo" />
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</p>
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[![Documentation Status](https://readthedocs.org/projects/pysisyphus/badge/?version=master)](https://pysisyphus.readthedocs.io/en/master/?badge=master)
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[![build](https://github.com/eljost/pysisyphus/workflows/Python%20application/badge.svg)](https://github.com/eljost/pysisyphus/actions)
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[![DOI](https://zenodo.org/badge/96281078.svg)](https://zenodo.org/badge/latestdoi/96281078)
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[![built with nix](https://builtwithnix.org/badge.svg)](https://builtwithnix.org)
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**As of November 2024 I'm no longer in academia. I've no longer access to commerical/closed-source codes like Gaussian or Turbomole, nor to paywalled scientific papers. Consider pysisyphus to be unmaintained.**
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**Use at your own risk.**
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`pysisyphus` is a software-suite for the exploration of potential energy surfaces in ground-
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and **excited states**. It implements several methods to search for stationary points
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(minima and first order saddle points) and the calculation of minimum energy paths by means
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of IRC and Chain of States methods like Nudged Elastic Band and Growing String.
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Furthermore it provides tools to easily analyze & modify geometries (aligning, translating, **interpolating**, ...) and to visualize the calculation results/progress.
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**Further information can be found in the Open Access [pysisyphus paper](https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26390).**
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Furthermore it provides tools to easily analyze & modify geometries (aligning, translating, **interpolating**, ...) and to visualize the calculation results.
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Required energies, gradients and hessians are calculated by calling external quantum chemistry codes. Alternatively `pysisyphus` can also be used as a library to implement custom quantum chemistry workflows.
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If any issues arise please open an issue and I'll try to fix it if possible and my time permits it. Contributions are welcome, so feel free to submit a PR.
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**Further information can be found in the Open Access [pysisyphus paper](https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26390).**
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**This software is still work in progress. Use at your own risk.**
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## Documentation
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Please have a look at the [documentation](https://pysisyphus.readthedocs.io/en/dev/).
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## Example
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Fully internal coordinate transition state search for the famous alanine dipeptide isomerization reaction, using the xtb calculator and the growing string method.
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[![asciicast](https://asciinema.org/a/300731.svg)](https://asciinema.org/a/300731)
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## Documentation
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Please have a look at the [documentation](https://pysisyphus.readthedocs.io/en/dev/).
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## Contribute
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If any issues arise please open an issue and I'll try to fix it if possible **and my time permits it**. Contributions are welcome, so feel free to submit a PR.

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