dynsight 2024.10.10

Simplifies analysis of Molecular Dynamics simulations.

maintainers:

andrewtarzia; matteobecchi; simonemartino

documentation:

https://dynsight.readthedocs.io

Installation

To get dynsight, you can install it with pip:

$ pip install dynsight

Developer Setup

1. Install just.

2. In a new virtual environment run using Python 3.10:

   $ just dev

3. Run code checks:

   $ just check

Examples

There are examples available in the examples/ directory of this repository.

There are also examples available in the cpctools repository here <https://github.com/GMPavanLab/cpctools/tree/main/Examples>

How To Cite

If you use dynsight please cite

https://github.com/GMPavanLab/dynsight

Publications

• onion-clustering: https://doi.org/10.1073/pnas.2403771121

• people need to add PRs to mention these.

Acknowledgements

We developed this code when working in the Pavan group, https://www.gmpavanlab.com/, whose members often provide very valuable feedback, which we gratefully acknowledge.

Much of the original code in cpctools was written by Daniele Rapetti (Iximiel).

The work was funded by the European Union and ERC under projects DYNAPOL and the NextGenerationEU project, CAGEX.