Auto-FOX 0.7.2

[BvB93]

• All forcefield related energies are now returned in their entirety, rather than averaging them with respect to the number of MD iterations.
• WiP: Add recipes for the analyses of forcefield energies.
• Increased the flexibility of the recipes.plot_descriptor() function.
• Improved the methodology for calculating the atomic degree of separation.
• Miscellaneous bug fixes and improvements.
• Add for-loop if arrays with more than 100 million elements will otherwise be created #77 & More memory-related improvements #78: Combine NumPy vectorization with for-loops during the calculation of inter-/intra-ligand non-bonded interactions if array sizes start to exceed 100 million elements.
• More memory-related improvements #78: Truncated distance matrices can now be used for the calculation of inter-ligand non-bonded interactions.