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feat(lmp): provide dE/dfparam to LAMMPS via finite differences
- #5498
#5498
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Jun 19, 2026
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feat(lmp): provide dE/dfparam to LAMMPS via finite differences
#5498
njzjz
merged 14 commits into
deepmodeling:master
deepmodeling/deepmd-kit:master
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Lily200202:global-derivative-migration
Lily200202/deepmd-kit:global-derivative-migration
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Commits on Jun 5, 2026
Add DeepMD frame-parameter dE/dN provider for fix uvt
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Fill missing C API dE/dN entry points
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Keep DeepMD dE/dN provider off the main pair path
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Reuse the existing pair neighbor list for fparam dE/dN
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Commits on Jun 8, 2026
Fix documentation wording and unused local variables
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Address review feedback for the dE/dN provider path
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Address review feedback for the dE/dN provider path
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Narrow dE/dN provider to finite differences
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docs: move fparam derivative compute to standalone section
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Merge branch 'master' into global-derivative-migration
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