"vscode:/vscode.git/clone" did not exist on "b8b950b37cc1d65f1c02f6c1615a6f0cf40b09c5"
  1. 11 Aug, 2025 1 commit
    • Peter Eastman's avatar
      Adaptive quantum thermal bath (#4995) · 2af004b6
      Peter Eastman authored
      * Began implementing QTBIntegrator
      
      * Adaptation and deconvolution
      
      * Continuing reference implementation
      
      * Continuing to implement QTBIntegrator
      
      * Use common thread pool
      
      * More tests, documentation, and threading
      
      * Fix segfault
      
      * Serialize adapted friction when creating a State
      
      * Beginning of GPU implementation
      
      * Added missing files
      
      * Bug fixes
      
      * Fixed inverse FFT
      
      * Continuing GPU implementation
      
      * Checkpointing
      
      * Bug fixes
      
      * Test cases run faster
      
      * Changes needed for latest main branch
      
      * Minor optimizations
      
      * Documentation
      
      * Fixed atom reordering
      
      * Added parahydrogen test case
      
      * Workaround for bug in Microsoft's compiler
      
      * Added a Python test
      
      * Normalize kernel in deconvolution
      
      * Minor documentation improvements
      2af004b6
  2. 23 Jul, 2025 1 commit
    • Peter Eastman's avatar
      Virtual site for symmetric molecules (#4185) · bb3073d4
      Peter Eastman authored
      * Reference implementation of SymmetrySite
      
      * Common implementation of SymmetrySite
      
      * Removed duplicated code
      
      * Serialization for SymmetrySite
      
      * Fixed compilation error building C wrapper
      
      * Added SymmetrySite to user guide
      
      * Bug fix
      
      * Added P21 test case
      bb3073d4
  3. 25 May, 2025 1 commit
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  11. 04 Oct, 2021 1 commit
  12. 22 Dec, 2020 1 commit
    • informatorius's avatar
      Update IntegrationUtilities.cpp (#2891) · f29d6cc5
      informatorius authored
      * Update IntegrationUtilities.cpp
      
      * Use pinned buffer and for context download
      * use template to reduce duplicate code
      
      * Remove template and only add PinnedBuffer for minor performance improvement
      
      * Use pinned buffer for minor performance improvement
      
      Co-authored-by: xxx <yyy>
      f29d6cc5
  13. 03 Sep, 2020 1 commit
  14. 29 May, 2020 1 commit
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  16. 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
  17. 24 Oct, 2019 3 commits
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