• 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
HipPlatform.cpp 16.5 KB