GitLab

Added the W-H combining rule for AMOEBA+ VdW

Added max step size option to variable step size integrators

Add Softcore support to AmoebaVdwForce.

Enable docker for GPU builds

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

Force generators that don't use PME still accept it as a nonbonded method

changed the type of the isAlchemical Cuda array to float, which is needed for the CudaNonbondedUtilities.addParameter method to work; the TestCudaAmoebaVdwForce now passes for its current set of tests, but new tests are needed to check the softcore behavior

set currentStep in DCDReporter

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

Fixed units in swigInputConfig.py for new Alchemical AMOEBA vdW methods exposed in the OpenMM API; implemented the getDefaultParameters() on the AmoebaVdwForceImpl to return 1.0 for AmoebaVdwAlpha; Use AmoebaVdwForce::Lambda() to refer to this parameter rather than the String AmoebaVdwAlpha

AMOEBA vdW softcore is propogated through the Reference platform; pending some feedback adding it to the CUDA code can begin

for the AmoebaVdwLambda global parameter was added that returns the parameter's name; added the value None to the AlchemicalMethod enumeration; provided default values for the isAlchemical flag

Updated CUDA versions listed in manual