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ECP-copa / CabanaMD

Molecular dynamics proxy application based on Cabana
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[WIP] Adding Ewald+SPME longrange force solvers #24

Open sfogerty opened 4 years ago

sfogerty commented 4 years ago

Creating a new longrange force class, derived from the Force class.

Both Ewald and smooth particle mesh Ewald (SPME) are included - note that the Ewald Sum does not use any FFTs or meshes, only SPME.

Closes #25

sfogerty commented 4 years ago

Still WIP. I hope to get the basics laid out, and have everything successfully build before asking for some review.

streeve commented 4 years ago

Let me know when you want me to look through this in detail.

At first glance, you can remove the ExaMiniMD license from the new files you've added, consider a separate folder for longrange_force_types, and make sure using longrange is fully optional.

The other thing to consider is deriving the longrange classes from Force, rather than a new base. We could share the neighbor list and energy compute more easily that way

streeve commented 4 years ago

@sfogerty I did another round merging in master, but left the dependencies alone to be done in a separate commit. Also added cleanup of the SPME which fixed some, but not all issues.

sfogerty commented 4 years ago

The most recent stuff includes changes to take advantage of the Cajita/Cabana merge. There are some testing commits - I think a commit cleanup will be nice once we sort out remaining issues.