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Prior: D2 dispersive correction #143

Merged
merged 24 commits into from
Nov 24, 2022
Merged

Prior: D2 dispersive correction #143

merged 24 commits into from
Nov 24, 2022

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raimis
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@raimis raimis commented Oct 26, 2022 •
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  • Implement the D2 dispersive correction
  • Tests
  • Documentation

@raimis raimis self-assigned this Oct 26, 2022
@peastman
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This will be a really useful feature to have.

Can you use the same system as in #134, where the dataset provides atomic_number, distance_scale, and energy_scale fields? That will allow it to be used with arbitrary units, and with datasets where atom types are different from atomic numbers.

@peastman peastman mentioned this pull request Nov 1, 2022
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@raimis raimis marked this pull request as ready for review November 8, 2022 14:50
stefdoerr
stefdoerr reviewed Nov 9, 2022
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Can't help much as I don't really know what this dispersive correction is. I leave it to Peter to review

peastman
peastman reviewed Nov 10, 2022
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peastman
peastman reviewed Nov 15, 2022
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peastman
peastman reviewed Nov 16, 2022
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raimis commented Nov 17, 2022

@peastman any more comments?

peastman
peastman approved these changes Nov 17, 2022
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Looks good! Aside from the one last change to the docstring, I think it's ready to merge.

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@raimis raimis merged commit 48337d9 into torchmd:main Nov 24, 2022
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@raimis @peastman @stefdoerr