- 20 Sep, 2021 1 commit
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Peter Eastman authored
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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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- 22 Jul, 2021 1 commit
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Dann239 authored
* Deleted the default copy-constuctor for ContextImpl. * Deleted the default copy assignment operator for ContextImpl.
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- 15 Jul, 2021 1 commit
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Peter Eastman authored
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- 10 Mar, 2021 1 commit
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Peter Eastman authored
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- 28 Feb, 2021 1 commit
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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
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- 11 Jan, 2021 1 commit
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Isuru Fernando authored
* Initial fixes for Apple silicon Doesn't work yet * assume vec4 is supported on apple * Trust the user with env variables * Fix macos-version-min logic
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- 16 Nov, 2020 1 commit
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peastman authored
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- 23 Sep, 2020 1 commit
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peastman authored
* Improved documentation for LangevinMiddleIntegrator * Fixed a unicode character that caused problems on Windows
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- 28 Jul, 2020 1 commit
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peastman authored
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- 16 Jul, 2020 1 commit
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peastman authored
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- 25 Jun, 2020 1 commit
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Charlles Abreu authored
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- 24 Jun, 2020 5 commits
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Charlles Abreu authored
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Charlles Abreu authored
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Charlles Abreu authored
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Charlles Abreu authored
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Charlles Abreu authored
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- 15 Jun, 2020 1 commit
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Daniel Towner authored
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- 09 Jun, 2020 1 commit
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Daniel Towner authored
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- 27 May, 2020 3 commits
- 24 May, 2020 7 commits
- 22 May, 2020 1 commit
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Daniel Towner authored
This helps pave the way to test wider SIMD ISAs, such as AVX-512.
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- 06 May, 2020 1 commit
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peastman authored
* Cleaned up checkpointing code for NoseHooverIntegrator * Fixed compilation error
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- 05 May, 2020 1 commit
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peastman authored
* Fixed OpenCL compiler errors * Fixed incorrect references to BAOAB * Fixed a method that was incorrectly made public
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- 04 May, 2020 1 commit
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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
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- 01 May, 2020 1 commit
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dwtowner authored
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- 30 Apr, 2020 1 commit
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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 ...
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- 24 Apr, 2020 2 commits
- 21 Apr, 2020 1 commit
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peastman authored
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- 03 Apr, 2020 1 commit
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Charlles Abreu authored
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