Feat: support pressure task #395
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## main #395 +/- ##
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- Coverage 65.13% 64.89% -0.24%
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Files 35 35
Lines 1635 1641 +6
Branches 201 202 +1
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- Misses 526 532 +6
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Pull request overview
Adds a new “pressure” calculator task to evaluate LAM volume predictions under elevated pressure using a downsampled dataset from Loew et al. (2026).
Changes:
- Introduces a new
pressurecalculator task implementation and wires it intoASEModel.evaluate. - Adds task configuration (test data path + relaxation params) and includes the task in post-processing/metrics configs.
- Extends results metadata + documentation to describe the new benchmark task.
Reviewed changes
Copilot reviewed 7 out of 7 changed files in this pull request and generated 7 comments.
Show a summary per file
| File | Description |
|---|---|
| lambench/tasks/calculator/pressure/pressure.py | Implements the pressure-volume evaluation by relaxing structures under target pressure and comparing per-atom volumes. |
| lambench/tasks/calculator/calculator_tasks.yml | Registers the new pressure task and its parameters (fmax/max_steps). |
| lambench/models/ase_models.py | Routes task_name == "pressure" to the new inference implementation. |
| lambench/metrics/results/metadata.json | Adds display/description/metric metadata for the new task. |
| lambench/metrics/results/README.md | Updates the changelog-style “Updates” section to mention the new task. |
| lambench/metrics/post_process.py | Includes pressure in domain-specific results aggregation. |
| lambench/metrics/downstream_tasks_metrics.yml | Adds scoring config entry for pressure (MAE + dummy baseline). |
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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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This PR support a downsampled test from
Antoine Loew et al 2026 J. Phys. Mater. 9 015010 Universal machine learning potentials under pressure