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Add initial PME support #76

Merged
merged 2 commits into from
Oct 16, 2023
Merged

Add initial PME support #76

merged 2 commits into from
Oct 16, 2023

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SimonBoothroyd
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@SimonBoothroyd SimonBoothroyd commented Oct 15, 2023 •
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Description

This PR adds initial (hidden) support for computing the Coulomb energy of a periodic system in a way that should be fully differentiable and GPU compatible using NNPOps. The main thing needed here was computing the 1-n terms with the correct scaling factor.

TODO

  • Add tests for exception / exclusion broadcasting

Status

  • Ready to go

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codecov bot commented Oct 15, 2023 •
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Codecov Report

Merging #76 (466bff3) into main (9d6e8b0) will increase coverage by 0.04%.
The diff coverage is 100.00%.

❗ Current head 466bff3 differs from pull request most recent head 4184b6c. Consider uploading reports for the commit 4184b6c to get more accurate results

@SimonBoothroyd SimonBoothroyd marked this pull request as ready for review October 16, 2023 12:14
@SimonBoothroyd SimonBoothroyd enabled auto-merge (squash) October 16, 2023 12:15
@SimonBoothroyd SimonBoothroyd merged commit 34cdd6d into main Oct 16, 2023
@SimonBoothroyd SimonBoothroyd deleted the initial-pme branch October 16, 2023 12:20
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