Fix NNP errors with Cuda

ECP-copa / CabanaMD

Molecular dynamics proxy application based on Cabana

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Fix NNP errors with Cuda #80

Closed streeve closed 3 years ago

streeve commented 3 years ago

Fixed mistake in Element with the wrong size counter - needs to be the size of the number of groups, currently just radial and angular
Fixed the same issue as LJ #76, where member variables were used in lambdas

Fixes #77

dalg24 commented 3 years ago

Another way to fix this is just make stuff public. I do that a lot to avoid these copies. It's basically like you are writing a struct at that point

I don't think that's true. The issue is that we were implicitly capturing *this, making data members public would not help.