GitLab

Silence warning about casting 'int' to 'void*' on x64 for msvc

Improvements for ARM64 vector implementation

Cast 'int' to an integer with the same size as a pointer before casting to a 'void*'
(fixes warning C4312: 'type cast': conversion from 'int' to 'void *' of greater size).

Replace NULL with nullptr when adding kernel arguments

This ensures that the correct argument size is used when calling clSetKernelArg.

Fix invalid call to __host__ function in computeBondedForces

Added Integrator.setIntegrationForceGroups()

Made some tests more robust

Cpu generic vector test

Created MTSLangevinIntegrator

This is not added in SSE, because comparing two fvec4s results in an
fvec4, not an ivec4

Explicitly cast the second parameter to the type of the first one so the compiler can pick an overload that is supported in device code (fixes error: calling a __host__ function("fmin<float, int, (int)0> ") from a __global__ function("computeBondedForces") is not allowed).

Removed name of variadic argument list

This helps pave the way to test wider SIMD ISAs, such as AVX-512.

Naming the argument list of a variadic macro is a GNU extension which is not supported by msvc. Since CUDA uses the system preprocessor this will fail to build kernels on Windows (fixes error C2010: '.': unexpected in macro parameter list).

Replaced alternative spelling of not-operator with '!'

This is required by msvc when standard conformance mode is not enabled (DrudeNoseHooverIntegratorProxy.cpp(53): error C2065: 'not': undeclared identifier).

Bug fix in periodic spline filter (solves #2627)

CPU: Widen mask for exclusion bits (#2676)

The exclusion mask was 8-bits wide, but future CPU support will require
more bits than this (e.g., AVX-512 will be 16-bit).

* Cleaned up checkpointing code for NoseHooverIntegrator

* Fixed compilation error

* Fixed OpenCL compiler errors

* Fixed incorrect references to BAOAB

* Fixed a method that was incorrectly made public

* Convert Nose-Hoover into LF middle scheme by copying NH kernels

* Rebrand VelocityVerletIntegrator as NoseHooverIntegrator

* Consolidate NH tests

* NoseHooverChainKernel begone

* Make Windows builds happy

* Add missing header for Windows build

* Fix mistake in CommonKernels header

* Add 6th Yoshida-Suzuki and make it the default