1. 05 Jan, 2023 1 commit
  2. 13 Dec, 2022 1 commit
  3. 21 Oct, 2022 1 commit
  4. 08 Sep, 2022 1 commit
  5. 26 Jul, 2022 1 commit
  6. 22 Jul, 2022 1 commit
    • Adel Johar's avatar
      Final HIP Platform implementation for AMD GPUs on ROCm (#3338) · a39fa14a
      Adel Johar authored
      
      
      * Support kernel files with extensions of any length (like .hip)
      
      * Do not allow to replace symbols in single-line comments
      
      * Add OPENMM_BUILD_COMMON CMake option
      
      It allows to build and install common platform files even if
      CUDA or OpenCL platforms are not built.
      This is required for HIP platform (openmm-hip) if ROCm OpenCL
      packages are not installed.
      
      * Add an option for Python wrapper to install into user packages
      
      OPENMM_PYTHON_USER_INSTALL is OFF be default.
      
      * Support FFT backends in Amoeba plugin
      
      The HIP platform supports FFT backends, this commit moves
      findLegalFFTDimension to ComputeContext, so platforms can have their own
      implementations.
      
      * Compatibility for common platform w/ new HIP platform
      
      * Do not use volatile with private and local AtomData parameters on HIP
      
      The generated code is not optimal, for example, the compiler generates
      flat_load instructions instead of ds_read.
      
      * Tune launch bounds for PME grid-related kernels and add WA for RDNA
      
      Force the compiler to use all registers for gridSpreadCharge and
      gridInterpolateForce by limiting max waves per EU to 1 on CDNA GPUs,
      RDNA GPUs work better without it.
      
      * Optimize atom data structs in GBSA and Amoeba on HIP
      
      Manually rearrange fields, add paddings and force alignments to
      have faster accesses to shared memory: ds_read and ds_write may
      work slower if addresses are not aligned by 16 bytes.
      Co-authored-by: default avatarAnton Gorenko <anton@streamhpc.com>
      Co-authored-by: default avatarNick Curtis <nicholas.curtis@amd.com>
      a39fa14a
  7. 21 Jun, 2022 1 commit
  8. 19 May, 2022 1 commit
  9. 11 May, 2022 1 commit
  10. 09 May, 2022 1 commit
  11. 14 Apr, 2022 1 commit
    • Peter Eastman's avatar
      Vectorized CpuCustomNonbondedForce (#3568) · c8981916
      Peter Eastman authored
      * Began vectorizing CustomNonbondedForce
      
      * Refactored CpuCustomNonbondedForce to support multiple vector sizes
      
      * AVX implementation of CpuCustomNonbondedForce
      
      * Fixed compilation errors
      c8981916
  12. 08 Apr, 2022 2 commits
  13. 22 Mar, 2022 1 commit
  14. 01 Mar, 2022 1 commit
  15. 18 Feb, 2022 1 commit
  16. 27 Jan, 2022 1 commit
    • Peter Eastman's avatar
      CustomNonbondedForce supports computed values (#3412) · 33c694d4
      Peter Eastman authored
      * Reference implementation of computed values for CustomNonbondedForce
      
      * CPU implementation of computed values for CustomNonbondedForce
      
      * Common implementation of computed values for CustomNonbondedForce
      
      * Serialization of computed values
      
      * ForceField supports computed values
      33c694d4
  17. 13 Jan, 2022 1 commit
  18. 13 Nov, 2021 1 commit
  19. 09 Nov, 2021 1 commit
  20. 03 Nov, 2021 1 commit
  21. 02 Nov, 2021 1 commit
    • Peter Eastman's avatar
      updateParametersInContext() can change tabulated functions (#3307) · 27bcb657
      Peter Eastman authored
      * updateParametersInContext() can change tabulated functions
      
      * Fixed error in building C wrappers
      
      * updateParametersInContext() can change tabulated functions for CustomCentroidBondForce
      
      * CustomNonbondedForce can update tabulated functions
      
      * CustomGBForce can update tabulated functions
      
      * CustomManyParticleForce can update tabulated functions
      
      * CustomHbondForce can update tabulated functions
      27bcb657
  22. 18 Oct, 2021 1 commit
  23. 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
  24. 12 Oct, 2021 1 commit
  25. 30 Sep, 2021 1 commit
  26. 20 Sep, 2021 1 commit
  27. 16 Sep, 2021 1 commit
  28. 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
  29. 22 Jul, 2021 1 commit
  30. 15 Jul, 2021 1 commit
  31. 10 Mar, 2021 1 commit
  32. 28 Feb, 2021 1 commit
    • Peter Eastman's avatar
      Point based geometric functions for custom forces (#3037) · a85c2428
      Peter Eastman authored
      * Began implementing geometric functions on points
      
      * Started common implementation of point functions
      
      * Completed implementation of point functions for CustomCompoundBondForce
      
      * Implemented point functions for CustomCentroidBondForce
      
      * Implemented point functions for CustomManyParticleForce
      
      * Use point functions to simplify implementation of custom forces
      
      * Removed unnecessary code
      
      * Fixed typo
      a85c2428
  33. 11 Jan, 2021 1 commit
  34. 16 Nov, 2020 1 commit
  35. 23 Sep, 2020 1 commit
  36. 28 Jul, 2020 1 commit
  37. 16 Jul, 2020 1 commit
  38. 25 Jun, 2020 1 commit
  39. 24 Jun, 2020 1 commit