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Auto-FOX 0.7.2 #79

Merged
merged 21 commits into from
Feb 10, 2020
Merged

Auto-FOX 0.7.2 #79

merged 21 commits into from
Feb 10, 2020

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BvB93
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@BvB93 BvB93 commented Feb 10, 2020

  • 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.

@BvB93 BvB93 added bug Something isn't working enhancement New feature or request labels Feb 10, 2020
@BvB93 BvB93 self-assigned this Feb 10, 2020
@BvB93 BvB93 merged commit 4a426e5 into master Feb 10, 2020
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