- 10 Jan, 2022 1 commit
-
-
Peter Eastman authored
-
- 27 Dec, 2021 1 commit
-
-
Peter Eastman authored
* Optimized CudaSort for non-uniformly distributed data * Optimized OpenCLSort for non-uniformly distributed data * Further tuned distributing elements between buckets * Copied optimizations over to OpenCL
-
- 20 Nov, 2021 1 commit
-
-
Peter Eastman authored
-
- 14 Oct, 2021 1 commit
-
-
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
-
- 16 Sep, 2021 1 commit
-
-
Peter Eastman authored
* Allow querying current step count * Fixed error building Python wrapper
-
- 13 Aug, 2021 1 commit
-
-
Dann239 authored
Made OpenCLContext::reduceBuffer additionally store the result into a 64-bit fixed point buffer. (#3209)
-
- 11 Aug, 2021 1 commit
-
-
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
-
- 15 Jul, 2021 1 commit
-
-
Peter Eastman authored
-
- 15 Jun, 2021 1 commit
-
-
Peter Eastman authored
-
- 22 May, 2021 1 commit
-
-
Peter Eastman authored
* Began converting AMOEBA to common platform * Beginning of OpenCL platform for AMOEBA * Converted AmoebaVdwForce to common platform * Cleaned up reference AMOEBA tests * Began converting AmoebaMultipoleForce to common platform * Continue converting AmoebaMultipoleForce to common platform * Bug fixes * Bug fix * Continue converting AmoebaMultipoleForce to common platform * Converting AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce to common platform * Converting AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce to common platform * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce * Creating OpenCL version of AmoebaMultipoleForce and AmoebaGeneralizedKirkwoodForce * Converted arrays from real3 to real * Bug fix to OpenCL AmoebaGeneralizedKirkwoodForce * Fixes for AMD GPUs * Began converting HippoNonbondedForce to common platform * Continuing to convert HippoNonbondedForce to common platform * Continuing to convert HippoNonbondedForce to common platform * Working on unifying PME kernels * Fixed error on devices without 64 bit atomics * Unified PME kernels * Converted HippoNonbondedForce to common platform * Creating OpenCL implementation of HippoNonbondedForce * Continuing OpenCL implementation of HippoNonbondedForce * Mostly finished OpenCL implementation of HippoNonbondedForce * Eliminated three component vector types in host code * Fix errors on CPU OpenCL * Skip double precision tests for AMOEBA on OpenCL * Bug fixes * Bug fixes * Fixed compilation error
-
- 22 Mar, 2021 1 commit
-
-
Peter Eastman authored
* Converted RPMD plugin to common platform * Merged RPMD tests for different platforms * Try to fix errors on CPU OpenCL
-
- 19 Mar, 2021 1 commit
-
-
Peter Eastman authored
* Converted more code to common platform * Converted more code to common platform
-
- 16 Mar, 2021 1 commit
-
-
David Clark authored
Co-authored-by:David Clark <daclark@nvidia.com>
-
- 02 Feb, 2021 1 commit
-
-
Peter Eastman authored
-
- 06 Jan, 2021 1 commit
-
-
peastman authored
-
- 28 Dec, 2020 1 commit
-
-
peastman authored
-
- 27 Dec, 2020 1 commit
-
-
peastman authored
-
- 23 Dec, 2020 1 commit
-
-
peastman authored
-
- 25 Nov, 2020 1 commit
-
-
peastman authored
-
- 02 Nov, 2020 1 commit
-
-
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.
-
- 08 Oct, 2020 1 commit
-
-
peastman authored
-
- 16 Sep, 2020 1 commit
-
-
peastman authored
-
- 10 Sep, 2020 1 commit
-
-
peastman authored
-
- 03 Sep, 2020 2 commits
- 28 Aug, 2020 1 commit
-
-
peastman authored
-
- 20 Aug, 2020 1 commit
-
-
peastman authored
* Fixed range overflow with very large numbers of atoms * More fixes to overflow with large numbers of atoms * Fix test failures
-
- 18 Aug, 2020 1 commit
-
-
peastman authored
* Updated to latest values for physical constants * Updated documentation on physical constants * Updated Python unit definitions * Fixed constants in test case * Added a comment
-
- 13 Jul, 2020 2 commits
- 02 Jun, 2020 1 commit
-
-
Thomas Trummer authored
-
- 04 May, 2020 1 commit
-
-
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
-
- 03 Apr, 2020 1 commit
-
-
peastman authored
-
- 28 Feb, 2020 1 commit
-
-
Andy Simmonett authored
-
- 26 Feb, 2020 1 commit
-
-
peastman authored
-
- 21 Feb, 2020 1 commit
-
-
peastman authored
-
- 14 Feb, 2020 1 commit
-
-
Peter Eastman authored
-
- 30 Jan, 2020 1 commit
-
-
peastman authored
-
- 28 Jan, 2020 1 commit
-
-
peastman authored
-
- 16 Jan, 2020 1 commit
-
-
Andy Simmonett authored
-