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Macro for fasterMulticolvar+named modes #1158
base: derivatives-from-backpropegation
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Macro for fasterMulticolvar+named modes #1158
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…stic + scalar mass/charge should work
Update: I also want to do something similar for the input variables, but I have to deal with the fact that some CVs, like the dipole one, use some of the input values as temporary values, so the signature changes with some input not set as const ref but as simple refs |
setting up a (very complex) input variable adding a builder pattern feature, that may be useful runned atyle adding tests for Input set tests for baisc input nearly everithing tested simplifying the Input interface
Update: I set up also an Input helper with a test-guide. I am working on changing the action atominstic ptr to something similar to the input/output classes |
@gtribello can you look at the in the |
@gtribello
I am starting to do some work to bring
Multicolvar.h
to be more compatible with the GPUThis first commit just aims to clearer the "mode" variable, and add a small layer of automatism to setting up a colvar to be compatible with a Multicolvar with a few macros. I think this could make it easier to change the function signatures faster.
For running on a GPU I may need to restart implementing #1092