Energy sorted-pruning

If energies are provided (and therefore also a maximum energy difference that structure must have to be considered similar) the ensemble is energy-sorted before pruning, so that energetically similar structures are more likely to be grouped together early and pruned as soon as possible, reducing the total number of evaluate_sim calls.

The ConformerEnseble XYZ reader can now read energies from structures comment lines. See cregen_comparison_notebook.ipynb for usage.

Performance optimization

• Significatively improved performance, particularly for MOI-based pruning.

First release - v0.0.1

First release - v0.0.1