"openmmapi/vscode:/vscode.git/clone" did not exist on "8ab5b90736e4e44de72a58300923301e4d309997"
- 24 Jul, 2023 1 commit
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Peter Eastman authored
* Use large blocks to optimize building the neighbor list * Large blocks optimization for OpenCL * Fix test failures * Select whether to use large blocks based on system size
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- 20 Jul, 2023 1 commit
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Peter Eastman authored
* Always use nvrtc for compilation * Install nvrtc on CI * Workaround for compiler error * Set empty values for deprecated properties
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- 23 May, 2023 1 commit
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Peter Eastman authored
* Skip neighbor list for very small systems * Fixed typos * Don't skip box size check when not using neighbor list * Made test larger to ensure it uses neighbor list
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- 14 May, 2023 1 commit
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Peter Eastman authored
* Store bounding box sizes in half precision * Work correctly in double precision mode
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- 30 Mar, 2023 1 commit
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Peter Eastman authored
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- 02 Mar, 2023 1 commit
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Anton Gorenko authored
It may contain a garbage value, and if it is large then updateNeighborListSize does not force reorder atoms after 25 steps in extremal cases.
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- 31 Jan, 2023 1 commit
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Peter Eastman authored
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- 12 Sep, 2022 1 commit
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Peter Eastman authored
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- 08 Sep, 2022 1 commit
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peastman authored
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- 12 Aug, 2022 1 commit
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Peter Eastman authored
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- 02 Aug, 2022 1 commit
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Peter Eastman authored
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- 15 Jul, 2022 1 commit
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Charlles R. A. Abreu authored
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- 30 Jun, 2022 1 commit
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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
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- 17 May, 2022 1 commit
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Peter Eastman authored
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- 13 Apr, 2022 1 commit
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Peter Eastman authored
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- 09 Apr, 2022 1 commit
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Peter Eastman authored
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- 24 Mar, 2022 1 commit
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Peter Eastman authored
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- 07 Mar, 2022 1 commit
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Anton Gorenko authored
It allows to use a faster float-to-int64 in the HIP platform.
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- 04 Mar, 2022 1 commit
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Peter Eastman authored
* Minor optimizations to computing single pairs * Adjusted MAX_BITS_FOR_PAIRS on Ampere
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- 01 Mar, 2022 1 commit
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Peter Eastman authored
* DrudeLangevinIntegrator has getSystemTemperature() * DrudeNoseHooverIntegrator has getSystemTemperature() * StateDataReporter reports system temperature for Drude systems * Fixed incorrect return type
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- 27 Jan, 2022 1 commit
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Peter Eastman authored
* Fixed potential invalid memory access * Fixed exception
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- 10 Jan, 2022 1 commit
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Peter Eastman authored
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- 27 Dec, 2021 1 commit
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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
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- 30 Nov, 2021 1 commit
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Peter Eastman authored
* Use multiple streams to broadcast positions * Use multiple streams to reduce forces * Adds sync between default stream and peer-copy * Minor cleanup Co-authored-by:David Clark <daclark@nvidia.com>
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- 20 Nov, 2021 1 commit
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Peter Eastman authored
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- 19 Nov, 2021 1 commit
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Peter Eastman authored
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- 15 Nov, 2021 1 commit
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Peter Eastman authored
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- 14 Oct, 2021 1 commit
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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
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- 06 Oct, 2021 1 commit
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Peter Eastman authored
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- 04 Oct, 2021 1 commit
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Peter Eastman authored
* Use cuCtxPushCurrent() and cuCtxPopCurrent() for selecting CUDA context * Fixed errors in amoeba coda * Fixed more errors in context selection
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- 16 Sep, 2021 1 commit
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Peter Eastman authored
* Allow querying current step count * Fixed error building Python wrapper
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- 11 Aug, 2021 1 commit
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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
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- 15 Jul, 2021 1 commit
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Peter Eastman authored
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- 23 Jun, 2021 1 commit
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David Clark authored
* Switches to using FindCUDAToolkit * Increases minimum CMake version to 3.17 for FindCUDAToolkit Co-authored-by:David Clark <daclark@nvidia.com>
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- 15 Jun, 2021 1 commit
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Peter Eastman authored
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- 22 May, 2021 1 commit
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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
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- 22 Mar, 2021 1 commit
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Peter Eastman authored
* Converted RPMD plugin to common platform * Merged RPMD tests for different platforms * Try to fix errors on CPU OpenCL
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- 19 Mar, 2021 1 commit
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Peter Eastman authored
* Converted more code to common platform * Converted more code to common platform
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- 16 Mar, 2021 1 commit
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David Clark authored
Co-authored-by:David Clark <daclark@nvidia.com>
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- 11 Mar, 2021 1 commit
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Peter Eastman authored
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