"tests/test_flash_mla_sm90.py" did not exist on "b31bfe72a83ea205467b3271a5845440a03ed7cb"
  1. 14 Aug, 2025 1 commit
    • Peter Eastman's avatar
      Radius of gyration force (#5031) · 1b6236a8
      Peter Eastman authored
      * Reference implementation of RGForce
      
      * GPU implementation of RGForce
      
      * Serialization
      
      * Documentation
      
      * Fix compilation error
      
      * Fixed error building API docs
      1b6236a8
  2. 13 Aug, 2025 1 commit
  3. 28 Apr, 2025 1 commit
    • Peter Eastman's avatar
      Created CustomVolumeForce (#4902) · baf7942c
      Peter Eastman authored
      * Created CustomVolumeForce
      
      * Serialization for CustomVolumeForce
      
      * Documentation for CustomVolumeForce
      
      * Code simplification
      
      * Removed unused code
      baf7942c
  4. 02 Aug, 2023 1 commit
    • Emilio Gallicchio's avatar
      Draft integration of the Alchemical Transfer Method (ATM) plugin (#4110) · d8c67699
      Emilio Gallicchio authored
      * Draft integration of the Alchemical Transfer Method (ATM) plugin
      
      * Attempt to store and retrieve forces--does not compile
      
      * Implement addForce()/getForce() methods
      
      * Throw exception when specifying properties without a Platform (#4130)
      
      * Fixed DOF calculation for NoseHooverIntegrator (#4128)
      
      * Fix variance in documentation of VerletIntegrator (#4138)
      
      * Python API for ATMForce
      
      * Fixed compilation error
      
      * Minor cleanup of formatting and documentation
      
      * Files for ATMForce test cases
      
      * More cleanup
      
      * Removed variable groups
      
      * Test ATMForce with two particles
      
      * More tests for ATMForce plus fixes
      
      * Added missing header
      
      * Rework interface to pass displacements as vector of parameters
      
      * Revert "Rework interface to pass displacements as vector of parameters"
      
      This reverts commit 5e092031f31ded1137b677588f007add1c2d6f82.
      
      * Test with nonbonded force
      
      * Allow energy expression to be custom...
      d8c67699
  5. 14 Oct, 2021 1 commit
    • Peter Eastman's avatar
      Created MonteCarloFlexibleBarostat (#3284) · 9270d590
      Peter Eastman authored
      * Created MonteCarloFlexibleBarostat
      
      * Improved test cases
      
      * Documentation for MonteCarloFlexibleBarostat
      
      * Added a missing include
      
      * Serialization for MonteCarloFlexibleBarostat
      
      * Added MonteCarloFlexibleBarostat to C++ API docs index
      
      * Added citation for MonteCarloFlexibleBarostat
      9270d590
  6. 11 Aug, 2021 1 commit
    • Josh A. Mitchell's avatar
      Move to actively maintained dependencies for API docs (#3201) · ae2fe2fd
      Josh A. Mitchell authored
      * Proof of concept matching current behaviour with Breathe
      
      * Reorganise C++ API docs to work without autosummary
      
      * Revert to Sphinx-native search
      
      * Move remaining pip deps to conda
      
      * Remove unnecessary lunrsearch templates
      
      * Remove lunrsearch from cmake
      
      * Tidy up layout of API docs
      
      * Get code blocks to work with Breathe
      
      Breathe doesn't seem to support the Doxygen <preformatted> tag.
      It does support the <code> tag, but better yet it supports using
      <verbatim> tags to embed rst into docstrings. This commit changes
      all <pre> tags to use RST verbatim, and updates the Python
      documentation machinery to support it too.
      
      * Clarified some language
      
      * Have doxygen exclude undocumented classes and have sphinx fail on warnings for C++ API docs
      
      * List custom forces and integrators last
      
      * Add breathe to documentation CI
      
      * Typo
      
      * Fix link to custom forces in extras.rst
      
      * Have Breathe process only public classes
      
      * Strip OpenMM:: prefix from rst files to avoid colons in links
      
      * Remove existing private classes from EXCLUDE_SYMBOLS
      
      * Add comment to C++ cmake describing why we promote warnings to errors
      
      * Revise documentation build instructions for new dependencies
      ae2fe2fd