Feat: add stacking fault task #397
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Additional details and impacted files@@ Coverage Diff @@
## main #397 +/- ##
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- Coverage 64.89% 64.74% -0.16%
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Files 35 35
Lines 1641 1645 +4
Branches 202 203 +1
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Hits 1065 1065
- Misses 532 536 +4
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Pull request overview
Adds a new calculator benchmark task for stacking-fault energy evaluation and integrates it into the task/metrics pipelines.
Changes:
- Introduces a new
stacking_faultcalculator task that reads sliding trajectories + CSV labels and reportsMAE_EandMAE_dE. - Adds PCHIP-based interpolation utility for smoothing/resampling energy profiles.
- Registers the new task in calculator task config, model evaluation dispatch, and metrics metadata/post-processing.
Reviewed changes
Copilot reviewed 7 out of 7 changed files in this pull request and generated 9 comments.
Show a summary per file
| File | Description |
|---|---|
lambench/tasks/calculator/stacking_fault/utils.py |
Adds PCHIP interpolation helper used by stacking-fault metrics. |
lambench/tasks/calculator/stacking_fault/stacking_fault.py |
Implements stacking-fault inference and metric computation. |
lambench/tasks/calculator/calculator_tasks.yml |
Registers stacking_fault test-data location and params. |
lambench/models/ase_models.py |
Dispatches the new task; also changes MACE head selection for inorganic domain. |
lambench/metrics/results/metadata.json |
Adds display/description entries for stacking-fault metrics. |
lambench/metrics/post_process.py |
Includes stacking_fault in domain-specific post-processing. |
lambench/metrics/downstream_tasks_metrics.yml |
Adds stacking-fault to downstream task metrics config (metrics + dummy). |
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Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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