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Align SpeciesConverter return type with TorchANI version #74

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merged 1 commit into from
Dec 12, 2022
Merged

Align SpeciesConverter return type with TorchANI version #74

merged 1 commit into from
Dec 12, 2022

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scal444
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@scal444 scal444 commented Dec 9, 2022

The mismatch was causing the README example to fail. The relevant TorchANI code is here

Fixes #72

@peastman
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@raimis does this look ok to you?

@raimis raimis self-requested a review December 12, 2022 15:25
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raimis approved these changes Dec 12, 2022
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Looks good! The TorchScript compiler gets pickier with each release.

@peastman peastman merged commit 84c7ff6 into openmm:master Dec 12, 2022
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@raimis raimis raimis approved these changes

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Readme example appears broken
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@scal444 @peastman @raimis