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Allow overriding of interatomic potentials #1805

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trisyoungs opened this issue Feb 21, 2024 · 0 comments · Fixed by #1826
Closed

Allow overriding of interatomic potentials #1805

trisyoungs opened this issue Feb 21, 2024 · 0 comments · Fixed by #1826
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Type: Enhancement Enhancement for existing feature

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@trisyoungs
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Describe the feature / issue
At present we auto-generate all of our pairwise LJ potentials from the supplied atom types and their parameters. This is convenient for the most part but is inflexible when one wishes to, for example, override a specific pair potential between unlike types with a different set of literature values, or to add on an additional term to an existing pair potential (in a similar spirit to EPSR's minimum distance potentials).

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Labels
Type: Enhancement Enhancement for existing feature
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