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1 | | - |
2 | | - |
3 | | -**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.** |
| 1 | +<p align="center"> |
| 2 | + <img src="resources/logo_new_cut_small.png" alt="pysisyphus logo" /> |
| 3 | +</p> |
4 | 4 |
|
5 | 5 | [](https://pysisyphus.readthedocs.io/en/master/?badge=master) |
6 | 6 | [](https://github.com/eljost/pysisyphus/actions) |
|
9 | 9 | [](https://zenodo.org/badge/latestdoi/96281078) |
10 | 10 | [](https://builtwithnix.org) |
11 | 11 |
|
| 12 | +**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.** |
| 13 | + |
| 14 | +**Use at your own risk.** |
| 15 | + |
12 | 16 | `pysisyphus` is a software-suite for the exploration of potential energy surfaces in ground- |
13 | 17 | and **excited states**. It implements several methods to search for stationary points |
14 | 18 | (minima and first order saddle points) and the calculation of minimum energy paths by means |
15 | 19 | of IRC and Chain of States methods like Nudged Elastic Band and Growing String. |
16 | | -Furthermore it provides tools to easily analyze & modify geometries (aligning, translating, **interpolating**, ...) and to visualize the calculation results/progress. |
17 | 20 |
|
18 | | -**Further information can be found in the Open Access [pysisyphus paper](https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26390).** |
| 21 | +Furthermore it provides tools to easily analyze & modify geometries (aligning, translating, **interpolating**, ...) and to visualize the calculation results. |
19 | 22 |
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20 | 23 | 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. |
21 | 24 |
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22 | | -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. |
| 25 | +**Further information can be found in the Open Access [pysisyphus paper](https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26390).** |
23 | 26 |
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24 | | -**This software is still work in progress. Use at your own risk.** |
| 27 | +## Documentation |
| 28 | + |
| 29 | +Please have a look at the [documentation](https://pysisyphus.readthedocs.io/en/dev/). |
25 | 30 |
|
26 | 31 | ## Example |
27 | 32 |
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28 | 33 | Fully internal coordinate transition state search for the famous alanine dipeptide isomerization reaction, using the xtb calculator and the growing string method. |
29 | 34 |
|
30 | 35 | [](https://asciinema.org/a/300731) |
31 | 36 |
|
32 | | -## Documentation |
33 | 37 |
|
34 | | -Please have a look at the [documentation](https://pysisyphus.readthedocs.io/en/dev/). |
| 38 | +## Contribute |
| 39 | + |
| 40 | +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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