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Dear developers,
I have developed DPLR in PyTorch backend in the plugin mode. This implementation has passed tests and been ready to use. The reason I have not started a PR to the main repository is that:
- This implementation depends on two PRs (feat(pt): add plugin for data modifierย #4661 and feat(pt): add atomic_weight to dipole model inferenceย #4628).
- This implementation depends on a third-party package torch-admp for PME calculation.
I would like to know your suggestions about this feature, keeping it as a stand-alone plugin or merging it to the main repository.
Best regards.
Detailed Description
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wanghan-iapcm and iProzd