Introduction#

GitHub: https://www.github.com/GMPavanLab/dynsight

dynsight is a Python library aimed at simplifying the analysis of Molecular Dynamics simulations.

Previously in cpctools.

Installation#

To get dynsight, you can install it with pip:

$ pip install dynsight

Dependencies#

The main dependancies are for SOAP analysis:

Developer Setup#

Install just.
In a new virtual environment run:
```
$ just dev
```
Run code checks:
```
$ just check
```

Overview#

To be written.

Examples#

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

There are also examples available in the cpctools repository here.

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.