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Revision/dataset to enable batch post processing - #447

Merged

chrisiacovella merged 9 commits into

choderalab:mainfrom

chrisiacovella:revision/dataset

Oct 20, 2026

Merged

Revision/dataset to enable batch post processing #447
chrisiacovella merged 9 commits into
choderalab:mainfrom
chrisiacovella:revision/dataset

Commits on Oct 15, 2026
- adding in forward test for 2 channels in aimnet2
  chrisiacovella
  committed
  b963cbb
Commits on Oct 17, 2026
- adding in new functions: setup a datamodule instance from a config file and a function to take in a potential instance and batch, to perform evaluation of e.g., the entire test subset.
  chrisiacovella
  committed
  7cc3749
Commits on Oct 20, 2026
- adding in tests and for batch processing
  chrisiacovella
  committed
  a05d47d
- adding in example notebook evaluating_models.ipynb
  chrisiacovella
  committed
  cfbc041
- adding in datamodule import to potential.py
  chrisiacovella
  committed
  c88cc45
- fixing copilot suggestions
  chrisiacovella
  committed
  f031e22
- fixing dataset testing for names
  chrisiacovella
  committed
  5fa7f11
- fixing dataset testing for names
  chrisiacovella
  committed
  4a045ef
- remove stray print statement
  chrisiacovella
  committed
  1e811df