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 see if it can be fixed 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. Also take a look at the license
overview.rst installation.rst nix.rst worked_example.rst coordinate_systems.rst calculators.rst min_optimization.rst microiterations.rst scans.rst es_optimization.rst chainofstates.rst tsoptimization.rst irc.rst plotting.rst pysistrj.rst api/modules.rst
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