Skip to content

GitLab

Switch branch/tag
  1. 04 May, 2020 1 commit
    • Andy Simmonett's avatar
      Nosé Hoover Middle scheme (#2600) · 5f374e1d
      Andy Simmonett authored 
      * 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
      5f374e1d
  3. 14 Feb, 2020 1 commit
  5. 16 Jan, 2020 1 commit
  7. 08 Jan, 2020 1 commit
    • peastman's avatar
      Common compute framework to unify CUDA and OpenCL code (#2488) · edbc8407
      peastman authored 
      * 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
      edbc8407
  9. 24 Oct, 2019 1 commit
  11. 08 Oct, 2019 1 commit
  13. 24 Jan, 2018 1 commit
  15. 16 Jun, 2017 1 commit
  17. 01 Aug, 2016 1 commit
  19. 02 Sep, 2015 1 commit
  21. 18 Aug, 2014 1 commit
  23. 25 Oct, 2012 1 commit
  25. 28 Sep, 2012 1 commit
  27. 27 Jun, 2012 1 commit
  29. 22 Jun, 2012 1 commit
  31. 21 Jun, 2012 1 commit
  33. 20 Jun, 2012 1 commit
  35. 18 Jun, 2012 1 commit
  37. 16 Jun, 2012 1 commit
  39. 15 Jun, 2012 1 commit
  41. 12 Jun, 2012 1 commit
  43. 08 Jun, 2012 2 commits
  45. 04 Jun, 2012 1 commit