"plugins/amoeba/vscode:/vscode.git/clone" did not exist on "9a59374e0de90f5cde18251f8bd2942792e4fc0a"
- 30 Mar, 2022 1 commit
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Peter Eastman authored
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- 27 Jan, 2022 1 commit
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Peter Eastman authored
* Reference implementation of computed values for CustomNonbondedForce * CPU implementation of computed values for CustomNonbondedForce * Common implementation of computed values for CustomNonbondedForce * Serialization of computed values * ForceField supports computed values
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- 02 Nov, 2021 1 commit
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Peter Eastman authored
* updateParametersInContext() can change tabulated functions * Fixed error in building C wrappers * updateParametersInContext() can change tabulated functions for CustomCentroidBondForce * CustomNonbondedForce can update tabulated functions * CustomGBForce can update tabulated functions * CustomManyParticleForce can update tabulated functions * CustomHbondForce can update tabulated functions
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- 18 Oct, 2021 1 commit
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Peter Eastman authored
* Added lots of checks for invalid parameter values * Fixed test failures * More checks for incorrect parameters * Fixed test failures
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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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- 30 Sep, 2021 1 commit
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Peter Eastman authored
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- 23 Jul, 2021 1 commit
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Peter Eastman authored
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- 15 Jul, 2021 1 commit
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Peter Eastman authored
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- 12 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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- 02 Feb, 2021 1 commit
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Peter Eastman authored
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- 25 Nov, 2020 1 commit
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peastman authored
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- 03 Sep, 2020 1 commit
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peastman authored
* CCMA with a small number of constraints uses a single kernel * Fixed compilation errors in kernel * Fixed compilation errors in kernel * Further optimizations to CCMA with few constraints
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- 20 Aug, 2020 1 commit
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peastman authored
* Fixed range overflow with very large numbers of atoms * More fixes to overflow with large numbers of atoms * Fix test failures
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- 18 Aug, 2020 1 commit
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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
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- 28 Jul, 2020 1 commit
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peastman authored
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- 24 Jun, 2020 3 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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- 09 Jun, 2020 1 commit
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Daniel Towner authored
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- 27 May, 2020 2 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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- 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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- 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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- 05 Apr, 2020 1 commit
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Charlles Abreu authored
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- 03 Apr, 2020 1 commit
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Charlles Abreu authored
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- 02 Apr, 2020 1 commit
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Charlles Abreu authored
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- 01 Apr, 2020 1 commit
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Charlles Abreu authored
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- 31 Mar, 2020 2 commits
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Charlles Abreu authored
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Charlles Abreu authored
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- 12 Mar, 2020 1 commit
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peastman authored
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- 11 Mar, 2020 1 commit
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peastman authored
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- 27 Feb, 2020 2 commits
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Andy Simmonett authored
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Andy Simmonett authored
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- 21 Feb, 2020 1 commit
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peastman authored
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- 14 Feb, 2020 1 commit
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Peter Eastman authored
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