GitLab

* add fix to Prevent Windows from defining macros that interfere with other code

* add fix to the tippy top of the file

* ZeroDivisionError Fix to Metadynamics Bias

* Corrected Error Message

* Avoid adding duplicate exclusions to CustomNonbondedForce

* Fixed error in adding explicit constraints

Without this fix, we see cases in which not all work-items in a thread group end up hitting the same number of barriers, which leads to a hang in OpenCL GPU execution.

* Added temperature adjustment to MC barostat for simulated tempering

fixes #3612

* Added test for simulated tempering with MC barostat.

* Fixed typo in TestSimulatedTempering.py

* Updated NPT test for SimulatedTempering

* Updated variable naming

* Reverted back to harmonic oscillator test

* Added FAQ links to error messages

* Added missing Windows export

* Update CUDA keys

* Fixed typo

* Vectorize NonbondedForce with no cutoff

* Vectorize CustomNonbondedForce with no cutoff

* Memory efficient dense neighbor list

* Fixed errors

* 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

* Fix #3557 : Generate more informative error message if residue template not found.

* Fix test failures

* Prevent child integrators from accessing deleted context

* Prevent reading property names from nullptr platform

* Don't check properties in a loop, but only when there's a Platform

* Clarified condition in "if" block
Co-authored-by: Peter Eastman <peter.eastman@gmail.com>

* 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

* computeDrudeTemperature

* cleanup

* revert drude temperature computation in DrudeNoseHoover

* Do not add constraints involving extra particles

* Added test case