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add option to apply mean to energy #818

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merged 6 commits into from
Aug 22, 2024
Merged

add option to apply mean to energy #818

merged 6 commits into from
Aug 22, 2024

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rayg1234
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@rayg1234 rayg1234 commented Aug 21, 2024 •
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Add option to predict mean energy in eqv2 energy head, does not change default behavior

@rayg1234 rayg1234 marked this pull request as ready for review August 21, 2024 18:00
@rayg1234 rayg1234 requested a review from wood-b August 21, 2024 18:00
@rayg1234 rayg1234 added enhancement New feature or request minor Minor version release patch Patch version release and removed minor Minor version release labels Aug 21, 2024
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codecov bot commented Aug 21, 2024 •
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Codecov Report

Attention: Patch coverage is 57.14286% with 3 lines in your changes missing coverage. Please review.

Files Patch % Lines
...airchem/core/models/equiformer_v2/equiformer_v2.py 57.14% 3 Missing ⚠️
Files Coverage Δ
...airchem/core/models/equiformer_v2/equiformer_v2.py 80.16% <57.14%> (-0.83%) ⬇️

wood-b
wood-b previously approved these changes Aug 21, 2024
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Looks good!

src/fairchem/core/models/equiformer_v2/equiformer_v2.py Show resolved Hide resolved
wood-b
wood-b reviewed Aug 22, 2024
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src/fairchem/core/models/equiformer_v2/equiformer_v2.py Outdated
elif self.reduce == "mean":
return {"energy": energy / data.natoms}
else:
raise ValueError(f"agg_fn can only be sum or mean, user provided: {self.agg_fn}")
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forgot to switch this agg_fn to reduce

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opps

wood-b
wood-b approved these changes Aug 22, 2024
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Looks good!

@rayg1234 rayg1234 added this pull request to the merge queue Aug 22, 2024
Merged via the queue into main with commit 94e4a7f Aug 22, 2024
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@rayg1234 rayg1234 deleted the rgao_add_mean_pool_eqv2 branch August 22, 2024 18:52
@rayg1234 rayg1234 mentioned this pull request Sep 4, 2024
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