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Add unyt support to custom mixing rules #64

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rsdefever opened this issue May 21, 2020 · 2 comments
Open

Add unyt support to custom mixing rules #64

rsdefever opened this issue May 21, 2020 · 2 comments
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@rsdefever
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Bug summary
Custom mixing rules do not currently use unyt. We need to reformulate
the custom_mixing_dict to use the unyt package.

@rsdefever
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@rmatsum836 your PR reminded me that custom mixing rules are clunky at the moment. We should see if we can improve them.

@rmatsum836
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Agreed. Currently if custom mixing rules are used, the user must specify all pairwise interactions, even if the majority of them are standard geometric or LB. I think it would be a nice feature to allow the user to only specify the custom interactions, and then infer/write out the other pairwise interactions from the underlying Parmed Structure.

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