"tests/test_flash_mla_sm90.py" did not exist on "b31bfe72a83ea205467b3271a5845440a03ed7cb"
- 14 Aug, 2025 1 commit
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Peter Eastman authored
* Reference implementation of RGForce * GPU implementation of RGForce * Serialization * Documentation * Fix compilation error * Fixed error building API docs
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- 13 Aug, 2025 1 commit
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Peter Eastman authored
* Replace C++ code examples in Python API docs * Use newer Python for building docs * Remove sphinx version pin * Add Python versions of code examples * Minor edit * Add Python version of one more code example
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- 28 Apr, 2025 1 commit
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Peter Eastman authored
* Created CustomVolumeForce * Serialization for CustomVolumeForce * Documentation for CustomVolumeForce * Code simplification * Removed unused code
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- 02 Aug, 2023 1 commit
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Emilio Gallicchio authored
* Draft integration of the Alchemical Transfer Method (ATM) plugin * Attempt to store and retrieve forces--does not compile * Implement addForce()/getForce() methods * Throw exception when specifying properties without a Platform (#4130) * Fixed DOF calculation for NoseHooverIntegrator (#4128) * Fix variance in documentation of VerletIntegrator (#4138) * Python API for ATMForce * Fixed compilation error * Minor cleanup of formatting and documentation * Files for ATMForce test cases * More cleanup * Removed variable groups * Test ATMForce with two particles * More tests for ATMForce plus fixes * Added missing header * Rework interface to pass displacements as vector of parameters * Revert "Rework interface to pass displacements as vector of parameters" This reverts commit 5e092031f31ded1137b677588f007add1c2d6f82. * Test with nonbonded force * Allow energy expression to be custom...
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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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- 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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