1. 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 customized
      
      * Optional displacements at the initial state
      
      * Fixed compilation error build C wrapper
      
      * Address edge case of default energy expression
      
      * Consistent naming of the variables of the displacement states
      
      * Test of soft core function of the default energy expression
      
      * Mark addForce() as taking ownership
      
      * initial python test for ATMForce
      
      * Test custom expressions
      
      * Expanded C++ API documentation for ATMForce
      
      * Energy parameter derivatives
      
      * Serialization for ATMForce
      
      * Documentation, cleanup, and fixes
      
      * Fixed typos
      
      * getPerturbationEnergy() computes energy
      
      * Another test case
      
      * Minor edits
      
      ---------
      Co-authored-by: default avatarPeter Eastman <peastman@stanford.edu>
      Co-authored-by: default avatarMichael Plainer <plainer@ymail.com>
      d8c67699
  2. 30 Jun, 2022 1 commit
    • Peter Eastman's avatar
      Use PocketFFT (#3667) · 1dac981a
      Peter Eastman authored
      * Use PocketFFT instead of FFTW
      
      * Minor cleanup
      
      * Use PocketFFT instead of fftpack for reference platform
      
      * Remove FFTW as a dependency
      
      * Converted a test case to use PocketFFT
      
      * Fixed an incorrect comment
      1dac981a
  3. 27 Dec, 2021 1 commit
  4. 20 Nov, 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. 02 Feb, 2021 1 commit
  7. 06 Jan, 2021 1 commit
  8. 27 Dec, 2020 1 commit
  9. 02 Nov, 2020 1 commit
    • bdenhollander's avatar
      Fix 4GB memory check (#2909) · 83dcb4e2
      bdenhollander authored
      4*(1<<30) evaluates to 0 so the check returns true on 2GB cards. Test runs fine on 2GB cards but requires over 4GB of system memory.
      83dcb4e2
  10. 20 Aug, 2020 1 commit
  11. 02 Jun, 2020 1 commit
  12. 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
  13. 14 Feb, 2020 1 commit
  14. 30 Jan, 2020 1 commit
  15. 25 Oct, 2019 1 commit
  16. 08 Oct, 2019 1 commit
  17. 23 Jan, 2018 1 commit
  18. 15 Jun, 2017 1 commit
  19. 14 Jun, 2017 1 commit
  20. 26 Jan, 2017 1 commit
  21. 20 May, 2016 1 commit
  22. 21 Apr, 2016 1 commit
  23. 04 Feb, 2016 1 commit
  24. 21 Jan, 2016 1 commit
  25. 15 Jan, 2016 1 commit
  26. 04 Nov, 2015 1 commit
  27. 26 Oct, 2015 1 commit
    • Robert McGibbon's avatar
      Enable testing of OpenCL platform on Travis-CI · f04f1c7d
      Robert McGibbon authored
      This patch creates a new build in the Travis-CI matrix that compiles and
      runs the OpenCL tests using the CPU OpenCL device (AMD drivers). Because
      not all of the tests can complete in the allotted 50 minutes, the ctest
      invocation is changed to run them in a random order.
      
      This also adds a new executable, TestOpenCLDeviceQuery, that prints
      out information about all of the OpenCL devices on the system.
      f04f1c7d
  28. 25 Oct, 2015 1 commit
  29. 23 Sep, 2015 3 commits
  30. 22 Sep, 2015 2 commits
  31. 21 Sep, 2015 1 commit
  32. 18 Sep, 2015 1 commit
  33. 03 Sep, 2015 2 commits
  34. 02 Sep, 2015 1 commit
  35. 27 Aug, 2015 1 commit
  36. 12 Aug, 2015 1 commit