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Rosetta 0.1.5

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@Nataniel0212 Nataniel0212 released this 27 Oct 00:17
· 11 commits to main since this release

pip install --upgrade rosetta-eclab

Fix: a current is no longer ruled out by a potential set point

  • In CV and LSV the control column (control_V) holds the programmed potential. Rosetta still tested whether a hidden current followed it. The test failed, so the column could not be named I even when everything else pointed to a current, and Rosetta abstained.
  • The relation is now tested only when the control column's unit allows a current. The mirror case is fixed too: Ewe is no longer tested against a current-only control (control_I).

Found on a sixth hold-out

  • Hold-out 6 is the 57 older EC-Lab files (data module version 0) that 0.1.4 made readable. It was frozen before the run, and Rosetta 0.1.4 was run once: 16/20 named correctly, 1 wrong name, 2/16 decoys named. Every miss was the current <I>.
  • With this fix a rerun scores 19/20. That rerun is not a blind result, because the fix was found on these files.
  • The remaining miss, and both named decoys, come from the statistics vote naming (Q-Qo) in files that hold no current or charge to check against.
  • Details are in results/open_runs.md.

Smaller

  • python -m namer.evaluate no longer overwrites an official hold-out run. Reruns take --label.

The golden check now covers hold-out 6 as well: 1193 answers. Three changed, all from abstaining to the correct I. One test was added.