Updated diagonal of inverse cross covariance of the deltaF in density_advanced (used in BMTI) to published version (https://arxiv.org/abs/2407.08094). This includes substantial edits to cython_grads, neighbour_graph and density_advanced.
PLEASE: before accepting pull request see if a fresh install of DADApy cloning this branch succeeds.
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[ x] Bugfix (non-breaking change which fixes an issue)
[ x ] New feature (non-breaking change which adds functionality)
[ ] Breaking change (fix or feature that would cause existing functionality to not work as expected)
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[ x ] Lint and unit tests pass locally with my changes
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Proposed changes
Updated diagonal of inverse cross covariance of the deltaF in density_advanced (used in BMTI) to published version (https://arxiv.org/abs/2407.08094). This includes substantial edits to cython_grads, neighbour_graph and density_advanced.
PLEASE: before accepting pull request see if a fresh install of DADApy cloning this branch succeeds.
Types of changes
What types of changes does your code introduce?3 Put an
xin the boxes that applyChecklist
Put an
xin the boxes that apply.