1. 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
  2. 14 Apr, 2025 1 commit
    • Peter Eastman's avatar
      DPDIntegrator (#4799) · de180e4e
      Peter Eastman authored
      * Created DPDIntegrator class
      
      * Reference implementation of DPDIntegrator
      
      * Build neighbor list for DPDIntegrator
      
      * Minor fixes
      
      * Documentation for DPDIntegrator
      
      * Python API for DPDIntegrator
      
      * Preliminary OpenCL implementation of DPDIntegrator
      
      * Enable USE_PERIODIC
      
      * Use updated positions in DPD thermostat
      
      * Working on neighbor list for OpenCL DPDIntegrator
      
      * ReorderListener for particle types
      
      * Serialization for DPDIntegrator
      
      * CUDA implementation of DPDIntegrator
      
      * HIP implementation of DPDIntegrator
      
      * Fixed compile error in Python wrapper
      
      * Fixed compile error in wrappers
      
      * Fixed uninitialized memory in reference neighbor list
      
      * Added DPDIntegrator to C++ API docs
      
      * Fixed incorrect launch size
      
      * Fixed nan in DPD random number generator
      
      * Minor optimizations
      
      * Improved load balancing
      
      * Fixed an indexing error
      
      * Neighbor list uses the maximum cutoff of any force
      
      * Fixed HIP compilation error
      
      * Fixed access to invalid memory
      
      * Added test case for diffusion coefficient
      
      * Try to debug segfaults on CI
      
      * Debugging
      
      * Debugging
      
      * Debugging
      
      * Debugging
      
      * Debugging
      
      * Debugging
      
      * Possible fix
      
      * Debugging
      
      * Debugging
      
      * Debugging
      
      * Use correct block size on CPU OpenCL
      
      * Workaround for bug in Intel's OpenCL for CPUs
      
      * Removed an unnecessary define
      
      * Removed debugging code
      
      * Include Dart
      
      * More Intel workarounds
      
      * Workaround for error in NVIDIA OpenCL
      de180e4e