Feat: add vacancy formation task #370
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Pull Request Overview
This PR introduces a new property calculation task for vacancy formation energy in inorganic materials. The implementation evaluates models' ability to predict the energy required to form oxygen vacancies in crystal structures.
Key Changes:
- Added vacancy formation energy calculation task with oxygen reference energy computation
- Integrated the new task into the evaluation pipeline with appropriate metrics
- Configured test data path and evaluation parameters
Reviewed Changes
Copilot reviewed 5 out of 5 changed files in this pull request and generated 3 comments.
Show a summary per file
| File | Description |
|---|---|
| lambench/tasks/calculator/vacancy/vacancy.py | Core implementation of vacancy formation energy calculation with O2 reference energy |
| lambench/tasks/calculator/calculator_tasks.yml | Configuration entry for the vacancy task with test data path |
| lambench/models/ase_models.py | Integration of vacancy task into the ASEModel evaluation flow |
| lambench/metrics/post_process.py | Added vacancy to the list of domain-specific tasks for post-processing |
| lambench/metrics/downstream_tasks_metrics.yml | Defined metrics and dummy baseline for vacancy task evaluation |
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #370 +/- ##
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- Coverage 65.89% 65.72% -0.17%
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Files 35 35
Lines 1589 1593 +4
Branches 189 190 +1
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Hits 1047 1047
- Misses 500 504 +4
Partials 42 42 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Pull Request Overview
Copilot reviewed 5 out of 5 changed files in this pull request and generated 3 comments.
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1 participant
This PR add a new property calculation task.