fix: handle empty iter_data_new_exp in auto_prob generation#368
fix: handle empty iter_data_new_exp in auto_prob generation#368SchrodingersCattt wants to merge 3 commits into
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When FP labeling fails on all conformations and continue_on_success_ratio allows the workflow to proceed, iter_data contains directory entries that expand to zero systems. This caused auto_prob to generate an empty range like "prob_sys_size; 0:2:0.6; 2:2:0.4" which crashes dp train with "ValueError: probabilities do not sum to 1". Fix: guard with `if numb_new > numb_old` before generating the two-group auto_prob string. When there is no new data, fall back to plain "prob_sys_size" and log a warning. Fixes the scenario: extreme systems (e.g., energetic materials at high temperature) where teacher model cannot label any conformations from the first exploration iteration.
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ChangesAuto probability fallback
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Actionable comments posted: 1
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Inline comments:
In `@tests/op/test_run_dp_train.py`:
- Around line 349-355: Update the test around RunDPTrain.execute to exercise the
production fallback rather than recomputing auto_prob locally. Mock run_command,
invoke execute with iter_data=[empty_iter], then inspect the generated training
script and assert its auto_prob value is "prob_sys_size"; remove the duplicate
numb_new/numb_old conditional and assertion based on it.
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ℹ️ Review info
⚙️ Run configuration
Configuration used: Organization UI
Review profile: CHILL
Plan: Pro
Run ID: 0e6873f7-f44c-48b1-a2b0-d1a2d779e58a
📒 Files selected for processing (2)
dpgen2/op/run_dp_train.pytests/op/test_run_dp_train.py
Address review: replace local logic re-computation with an actual call to RunDPTrain.execute() using mocked run_command, then inspect the generated training script's auto_prob value. This ensures the test fails if the production guard is removed.
1 participant
Problem
When FP labeling fails on all conformations and
continue_on_success_ratioallows the workflow to proceed,iter_datacontains directory entries that expand to zero systems.This causes
auto_probto generateprob_sys_size; 0:2:0.6; 2:2:0.4(empty range2:2) which crashes withValueError: probabilities do not sum to 1.Fix
Guard with
if numb_new > numb_old+ fallback to plainprob_sys_size+ warning log.Test
Added
test_auto_prob_empty_new_iter_data.Summary by CodeRabbit
Bug Fixes
Tests