GitLab

* Cleanup to CUDA AmoebaMultipoleForce

* Deleted obsolete SOR code

* Replaced several AMOEBA bonded forces with custom forces

* Deleted obsolete AMOEBA forces

* Replaced AmoebaPiTorsionForce with custom force

Improve the performance of sending the AmoebaVdwLambda to Cuda using pinned host memory; Updated the AmoebaVdwForceProxy to version 3, and added backward compatibility to version 2; updated TestAPIUnits.py to handle the per particle lambda flag

Rough draft AmoebaVdwForce Cuda code; next steps are to add CUDA kernal compilation support for USE_SOFTCORE, VDW_LAMBDA, VDW_SOFTCORE_POWER, VDW_SOFTCORE_ALPHA, and per particle isAlchemicalI / isAlchemicalJ flags

* Created API for HIPPO force field

* Beginning of reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Completed reference of HIPPO with no cutoff

* Beginning cutoffs/PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Completed reference implementation of HIPPO

* Cleanup and optimization to HIPPO reference

* Further cleanup to HIPPO

* Combined direct space interactions into a single loop

* Compute direct space interactions in quasi-internal frame

* Beginning of CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Finished CUDA implementation of HIPPO

* More features and test cases for HippoNonbondedForce

* Serialization and Python API for HippoNonbondedForce

* Fixed sign error in computing forces

Modified dummy cuda getLabFramePermanentDipoles from getSystemMultipoles to getInducedDipoles Implementation

Added LabFramePermanentDipole function to the cuda kernels files, but it currently works as getSystemMultipoleMoments

Added LabFramePermanentDipole function to the cuda kernels files, but it currently works as getSystemMultipoleMoments

of just 1.  Backwards compatibility is provided by making the 2nd force constant
default to -1, which is reinterpreted as "copy the first force constant".

Updates both the reference and CUDA kernels.

Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two extra arguments; toggle whether to evaluate energy/force and select maximum multipole order.