GitLab

causing warnings by Clang

* Updated to new version of libLBFGS

* Enable SSE code for LBFGS

* Use VkFFT for OpenCL

* Updated comments for OpenCLFFT3D

* Use PocketFFT instead of FFTW

* Minor cleanup

* Use PocketFFT instead of fftpack for reference platform

* Remove FFTW as a dependency

* Converted a test case to use PocketFFT

* Fixed an incorrect comment

* Began vectorizing CustomNonbondedForce

* Refactored CpuCustomNonbondedForce to support multiple vector sizes

* AVX implementation of CpuCustomNonbondedForce

* Fixed compilation errors

* Began implementing vectorization of Lepton expressions

* Tests for vector expressions

* Implemented CompiledVectorExpression for x86

* Bug fix

* Optimized select() on ARM

* Optimized select() on x86

* CompiledVectorExpression supports AVX

* Bug fix

* Updated docs

* Use VEX encoded instructions for CompiledExpression

* Optimized min() and max() on x86

* Optimized min() and max() on ARM

* Fixed compilation error

* Upgrade AsmJit

* Optimized computing powers in CompiledExpression

* Fixed compilation error

* Attempt at fixing compilation error

* Upgraded to new version of asmjit

* JIT compilation for ARM

* Updated CMake script

* Simplified derivatives of min() and max()

* Fixed compilation error in kernel

* Optimizations to Lepton

* More optimizations to Lepton

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).

See https://github.com/lammps/lammps/pull/1992

Adapted from https://math.nist.gov/javanumerics/jama/

* Began creating common compute framework to unify code between CUDA and OpenCL

* Began OpenCL implementation of common compute framework

* Common implementation of CMMotionRemover

* CUDA implementation of common compute interface

* Converted HarmonicBondForce to common compute API

* Converted standard bonded forces to common compute API

* Converted ExpressionUtilities to common compute API

* Created ComputeParameterSet

* Converted custom bonded forces to common compute API

* Converted CustomCentroidBondForce to common compute API

* Converted CustomManyParticleForce to common compute API

* Moved lots of duplicate code from CudaContext and OpenCLContext to ComputeContext

* Converted GayBerneForce to common compute API

* Removed obsolete kernels

* Converted verlet integrators to common compute API

* Converted Langevin and Brownian integrators to common compute API

* Converted CustomIntegrator to common compute API

* Converted CustomNonbondedForce to common compute API

* Removed uses of a deprecated API

* Fixed failing test cases

* Converted GBSAOBCForce to common compute API

* Began converting CustomGBForce to common compute API

* Finished converting CustomGBForce to common compute API

* Merged duplicated code in CudaIntegrationUtilities and OpenCLIntegrationUtilities

* Converted RMSDForce and AndersenThermostat to common compute API

* Converted CustomHbondForce to common compute API

* Merged scripts for encoding kernel sources

* Converted Drude plugin to common compute API

* Fixed errors in CMake scripts

* Attempt at fixing errors on Windows

* Added discussion of common compute API to developer guide

* Added Windows export macro for common classes

* Fixed error in CMMotionRemover

* Ubdated travis to newer Ubuntu version

* Fixed errors on CPU OpenCL

* Fixed Windows linking errors

* Added missing pragma for 32 bit atomics

* Replaced long long with mm_long

* More fixes to Windows linking

* Bug fix

Lepton::ParsedExpression::getConstantValue() used to return NaN to indicate non-constant
expressions. This can break with -ffast-math optimization where NaN comparisons are
not defined.

This patch defines bool isConstant() to test whether an expression is constant before
calling getConstantValue(). getConstantValue() now throws an exception if called on a
non-constant expression.