Metadata-Version: 2.1
Name: pysisyphus
Version: 0.4.1
Summary: Python suite for exploring potential energy surfaces.
Home-page: https://github.com/eljost/pysisyphus
Maintainer: Johannes Steinmetzer
Maintainer-email: johannes.steinmetzer@uni-jena.de
License: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Platform: unix
Description-Content-Type: text/markdown
Requires-Dist: attrs
Requires-Dist: autograd
Requires-Dist: distributed
Requires-Dist: h5py
Requires-Dist: numpy
Requires-Dist: matplotlib
Requires-Dist: natsort
Requires-Dist: dask
Requires-Dist: pandas
Requires-Dist: pytest
Requires-Dist: pytest-harvest
Requires-Dist: pyyaml
Requires-Dist: rmsd
Requires-Dist: sympy
Requires-Dist: scipy
Provides-Extra: ase
Requires-Dist: ase ; extra == 'ase'
Provides-Extra: pyscf
Requires-Dist: pyscf (>=1.7.0) ; extra == 'pyscf'
Provides-Extra: qcengine
Requires-Dist: qcengine (>=0.13.0) ; extra == 'qcengine'

# pysisyphus
[![Documentation Status](https://readthedocs.org/projects/pysisyphus/badge/?version=master)](https://pysisyphus.readthedocs.io/en/master/?badge=master)
[![build](https://github.com/eljost/pysisyphus/workflows/Python%20application/badge.svg)](https://github.com/eljost/pysisyphus/actions)
[![codecov](https://codecov.io/gh/eljost/pysisyphus/branch/master/graph/badge.svg)](https://codecov.io/gh/eljost/pysisyphus)
[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)
[![DOI](https://zenodo.org/badge/96281078.svg)](https://zenodo.org/badge/latestdoi/96281078)

`pysisyphus` is a software-suite for the exploration of potential energy surfaces in ground-
and **excited states**. It implements several methods to search for stationary points
(minima and first order saddle points) and the calculation of minimum energy paths by means
of IRC and Chain of States methods like Nudged Elastic Band and Growing String.
Furthermore it provides tools to easily analyze & modify geometries (aligning, translating, **interpolating**, ...) and to visualize the calculation results/progress.

The required energies, gradients and hessians are calculated by calling external quantum chemistry codes. `pysisyphus` can also be used as a library to implement custom quantum chemistry workflows.

If any issues arise please open an issue and I'll try to fix it if possible and my time permits it. Contrubtions are welcome, so feel free to submit a PR.

**This software is still work in progress. Use at your own risk.**

## Example

Fully internal coordinate transition state search for the famous alanine dipeptide isomerization reaction using the xtb calculator and the growing string method.

[![asciicast](https://asciinema.org/a/300731.svg)](https://asciinema.org/a/300731)

## Documentation

Please have a look at the [documentation](https://pysisyphus.readthedocs.io/en/dev/).


