sabia-group/gensec: Beta version of 2021. Still in development but works for some tested cases. Not much guaranteed.

This is a structure search sampling package intended to explore conformational spaces of flexible molecules in isolation and considering 1D, 2D and 3D fixed surroundings. It is based on random structure generation and includes improved methods of structure optimization.

We would like to release this work in progress version of the code because it has been employed already for problems we plan to publish. Documentation and regression tests are still lacking, as well as some code cleaning. This will come in the first real release of the code.