"plugins/amoeba/vscode:/vscode.git/clone" did not exist on "9a59374e0de90f5cde18251f8bd2942792e4fc0a"
  1. 30 Mar, 2022 1 commit
  2. 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
  3. 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
  4. 18 Oct, 2021 1 commit
  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. 30 Sep, 2021 1 commit
  7. 23 Jul, 2021 1 commit
  8. 15 Jul, 2021 1 commit
  9. 12 Mar, 2021 1 commit
  10. 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
  11. 02 Feb, 2021 1 commit
  12. 25 Nov, 2020 1 commit
  13. 03 Sep, 2020 1 commit
  14. 20 Aug, 2020 1 commit
  15. 18 Aug, 2020 1 commit
  16. 28 Jul, 2020 1 commit
  17. 24 Jun, 2020 3 commits
  18. 09 Jun, 2020 1 commit
  19. 27 May, 2020 2 commits
  20. 22 May, 2020 1 commit
  21. 04 May, 2020 1 commit
    • Andy Simmonett's avatar
      Nosé Hoover Middle scheme (#2600) · 5f374e1d
      Andy Simmonett authored
      * Convert Nose-Hoover into LF middle scheme by copying NH kernels
      
      * Rebrand VelocityVerletIntegrator as NoseHooverIntegrator
      
      * Consolidate NH tests
      
      * NoseHooverChainKernel begone
      
      * Make Windows builds happy
      
      * Add missing header for Windows build
      
      * Fix mistake in CommonKernels header
      
      * Add 6th Yoshida-Suzuki and make it the default
      5f374e1d
  22. 30 Apr, 2020 1 commit
    • dwtowner's avatar
      [WIP] CPU: Refactored code to be generic across vector CPU platforms. (#2661) · 91952b51
      dwtowner authored
      * CPU: Refactored code to be generic across vector CPU platforms.
      
      Ewald and non-Ewald interactions now share a common code base, templated on
      their interaction type.
      
      The vec4 and vec8 implementations have been replaced by a single generic implementation
      class which is templated on SIMD type. Currently works for SIMD4 and SIMD8 types, but
      can be extended in future to support other types (e.g., AVX-512).
      
      Modified runtime CPU support to lay groundwork for future SIMD types.
      
      Pulled out some vector utility functions (gather pair, reduce),
      and refactored the AVX CPU code to make use of them.
      
      * CPU: Fixed coding standards and incorrect header include.
      
      * CPU: Fixed code review comments from PR #2661
      
      * CPU: Fixed CI build issues.
      
      * CPU: Further CI fixes.
      
      * CPU: Fix for unit test failure on MacOS.
      
      Reverted optimised code to go back to a version which is thought to work
      on MacOS. The optimisation will be ...
      91952b51
  23. 24 Apr, 2020 2 commits
  24. 21 Apr, 2020 1 commit
  25. 05 Apr, 2020 1 commit
  26. 03 Apr, 2020 1 commit
  27. 02 Apr, 2020 1 commit
  28. 01 Apr, 2020 1 commit
  29. 31 Mar, 2020 2 commits
  30. 12 Mar, 2020 1 commit
  31. 11 Mar, 2020 1 commit
  32. 27 Feb, 2020 2 commits
  33. 21 Feb, 2020 1 commit
  34. 14 Feb, 2020 1 commit