Open GabrielBram opened 1 month ago
Attention: Patch coverage is 91.53094%
with 26 lines
in your changes missing coverage. Please review.
Project coverage is 89.66%. Comparing base (
08d248e
) to head (a406448
).
Files | Patch % | Lines |
---|---|---|
carmm/build/neb/geodesic.py | 90.90% | 20 Missing :warning: |
carmm/build/adsorbate_placer_gui.py | 0.00% | 4 Missing :warning: |
carmm/build/neb/geodesic_utils.py | 97.01% | 2 Missing :warning: |
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Indeed, all commits from [0fa25c6]-[e8452a0] are part of the old branch.
Just following up - once the new tests go through, can I have an approval for this PR (@robinsonmt1 @kush2803)?
Method for producing NEB pathways using the geodesic interpolation method of Zhu et al. [1]. Adapted to ASE objects, and operates with periodic boundary conditions and FixedAtom constraints of ASE. Compared to initial CARMM implementation, the current branch improves many functionalities, including evaluation speed for the path length and gradients, and actually evaluates the correct gradient expressions during optimization.