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Convert MACE neighbor cutoff to float #50

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merged 2 commits into from
Mar 11, 2025
Merged

Convert MACE neighbor cutoff to float #50

merged 2 commits into from
Mar 11, 2025

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kzinovjev
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Fixes emle-analyze crashing with MACE backend. Wasn't an issue for emle-server though...

lohedges
lohedges requested changes Mar 11, 2025
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Can r_max be private. It's only used internally so doesn't need to be visible to the user.

@kzinovjev
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Done!

lohedges
lohedges approved these changes Mar 11, 2025
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Perfect, thanks. I'll play around locally when I get a chance to try to figure out why it selectively wasn't working before.

@lohedges lohedges merged commit 5564592 into chemle:main Mar 11, 2025
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@kzinovjev kzinovjev deleted the mace-cutoff-fix branch March 18, 2025 16:17
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@lohedges lohedges lohedges approved these changes

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@kzinovjev @lohedges