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Track waters in the dataset that have no EDIA data when the EDIA file exists

enhancementNew feature or requestNew feature or request

low prioritynot a blocking/functional issuenot a blocking/functional issue

Status: Open.

#76 In diff-use/WaterFlow;

· vratins opened on Mar 26, 2026

Add instructions to generate EDIA data

bugSomething isn't workingSomething isn't working

low prioritynot a blocking/functional issuenot a blocking/functional issue

Status: Open.

#75 In diff-use/WaterFlow;

· vratins opened on Mar 25, 2026

Dockerfile runtime stage runs as root — output files on host owned by root

Status: Open.

#73 In diff-use/WaterFlow;

· coderabbitai opened on Mar 25, 2026

Dealing with alt-locs and partial occupancy for waters

enhancementNew feature or requestNew feature or request

Status: Open.

#71 In diff-use/WaterFlow;

· vratins opened on Mar 25, 2026

Deciding exact methodology for selecting waters and their positions with crystal contacts.

enhancementNew feature or requestNew feature or request

Status: Open.

#68 In diff-use/WaterFlow;

· vratins opened on Mar 24, 2026

Store the processing metadata when generating cache

enhancementNew feature or requestNew feature or request

Status: Open.

#66 In diff-use/WaterFlow;

· vratins opened on Mar 23, 2026

Cleaning up structure of input files to the pipeline

enhancementNew feature or requestNew feature or request

Status: Open.

#65 In diff-use/WaterFlow;

· vratins opened on Mar 20, 2026

Re-factor code to avoid repeated code

enhancementNew feature or requestNew feature or request

Status: Open.

#60 In diff-use/WaterFlow;

· vratins opened on Mar 19, 2026

Track RBF cutoff/radius in checkpoint args dict

bugSomething isn't workingSomething isn't working

Status: Open.

#59 In diff-use/WaterFlow;

· vratins opened on Mar 19, 2026

Add correctness tests for Euler/RK4 integration

enhancementNew feature or requestNew feature or request

Status: Open.

#58 In diff-use/WaterFlow;

· vratins opened on Mar 19, 2026

Add tests to increase coverage of gvp_encoder.py and utils.py to > 80%

enhancementNew feature or requestNew feature or request

Status: Open.

#56 In diff-use/WaterFlow;

· vratins opened on Mar 18, 2026

Fix ty github action for unresolved-imports

bugSomething isn't workingSomething isn't working

Status: Open.

#55 In diff-use/WaterFlow;

· vratins opened on Mar 18, 2026