1. 17 Sep, 2025 1 commit
  2. 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