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OCPCalculator output_only option #922

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@misko misko commented Nov 19, 2024

Some of our publicly available models have an internal config that lists output tasks that dont exist in the model. One example is "PaiNN-IS2RE-OC20-All"

We could patch each checkpoint, but instead we could also add an output_only field to our calculator, which is what this does. Additionally also adds tests for this.

@misko misko added bug Something isn't working minor Minor version release labels Nov 19, 2024
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codecov bot commented Nov 19, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Files with missing lines Coverage Δ
src/fairchem/core/common/relaxation/ase_utils.py 64.64% <100.00%> (+2.68%) ⬆️
src/fairchem/core/trainers/ocp_trainer.py 70.33% <ø> (+0.66%) ⬆️

... and 2 files with indirect coverage changes


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@misko misko force-pushed the add_calculator_only_output_field branch from ff7b366 to e2c1787 Compare November 21, 2024 17:57
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@misko misko force-pushed the add_calculator_only_output_field branch from e2c1787 to 5e3ee75 Compare November 21, 2024 18:36
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