1. 16 Jan, 2016 1 commit
  2. 14 Jan, 2016 1 commit
  3. 11 Dec, 2015 1 commit
  4. 05 Nov, 2015 2 commits
  5. 03 Nov, 2015 1 commit
    • Robert McGibbon's avatar
      Improve docstrings · 98d053d4
      Robert McGibbon authored
      Swigged python docstrings now include documented return values and type
      information or their arguments. They are generated in numpydoc format.
      Furthermore, all of the Python app layer docstrings have been changed
      to numpydoc format. The filterPythonFiles.py script which helps to
      generate the Doxygen Python API docs has been updated to reflect these
      changes.
      98d053d4
  6. 26 Oct, 2015 1 commit
    • Robert T. McGibbon's avatar
      Rework .travis.yml to increase speed, especially for OpenCL · 2e3d3de8
      Robert T. McGibbon authored
      New advanced options OPENMM_BUILD_CPU_TESTS, OPENMM_BUILD_SERIALIZATION_TESTS,
      OPENMM_BUILD_REFERENCE_TESTS were added to the cmake configuration and disabled
      in the OpenCL test matrix element to increase speed. Redundant or unnecessary
      apt packages removed from the travis installation.
      2e3d3de8
  7. 07 Oct, 2015 1 commit
  8. 05 Oct, 2015 1 commit
  9. 02 Oct, 2015 1 commit
  10. 29 Sep, 2015 5 commits
  11. 21 Sep, 2015 1 commit
  12. 10 Sep, 2015 1 commit
  13. 03 Sep, 2015 1 commit
  14. 27 Aug, 2015 1 commit
  15. 24 Aug, 2015 1 commit
  16. 21 Aug, 2015 2 commits
  17. 20 Aug, 2015 3 commits
  18. 19 Aug, 2015 3 commits
  19. 17 Aug, 2015 1 commit
  20. 14 Aug, 2015 1 commit
  21. 12 Aug, 2015 1 commit
  22. 22 Jul, 2015 1 commit
  23. 15 Jul, 2015 1 commit
    • Andy Simmonett's avatar
      More spherical harmonics added. · 48cb76ad
      Andy Simmonett authored
      o Replaced Cartesians in the reciprocal and self PME terms.
      o Added non-PME spherical harmonics field generation and force evaluation routines.
      o Added spherical harmonic potential evaluation, to allow removal of the Cartesian moments.
      48cb76ad
  24. 12 Jul, 2015 1 commit
  25. 09 Jul, 2015 2 commits
  26. 08 Jul, 2015 2 commits
    • Andy Simmonett's avatar
      Trivial refactoring and cleaning. · 065bc95f
      Andy Simmonett authored
      065bc95f
    • Andy Simmonett's avatar
      Added spherical harmonic multipoles. · 98514cb9
      Andy Simmonett authored
      o Permanent and induced moment energies, forces and torques are implemented, for PME direct space.
      o The code is activated by a preprocessor macro at the top of AmoebaReferenceMultipoleForce.h, and can be completely disabled.
      o Currently, the Cartesian momenents are stored alongside the spherical harmonic moments, but these can eventually be removed when the reciprocal and self terms have been adapted to use spherical harmonics (in progress) and the non-PME routines have been coded.
      98514cb9
  27. 07 Jul, 2015 1 commit
  28. 06 Jul, 2015 1 commit