- 03 Jan, 2024 1 commit
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Carlos Bueno authored
* Replaces sub tags for python API docs * Changes string to pathlib * Adds support for sup html tags * Corrects function description
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- 05 Dec, 2023 1 commit
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Evan Pretti authored
Added CustomCentroidBondForce.addTabulatedFunction to STEAL_OWNERSHIP table in Python wrapper configuration script (#4340) Co-authored-by:Evan Pretti <evan@pretti.net>
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- 16 Nov, 2023 1 commit
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Peter Eastman authored
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- 01 Nov, 2023 1 commit
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Peter Eastman authored
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- 19 Sep, 2023 1 commit
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Peter Eastman authored
* Implemented MinimizationReporter * PythonAPI for MinimizationReporter * Improved test case * SWIG fix * Reporter returns a bool instead of throwing an exception
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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 customized * Optional displacements at the initial state * Fixed compilation error build C wrapper * Address edge case of default energy expression * Consistent naming of the variables of the displacement states * Test of soft core function of the default energy expression * Mark addForce() as taking ownership * initial python test for ATMForce * Test custom expressions * Expanded C++ API documentation for ATMForce * Energy parameter derivatives * Serialization for ATMForce * Documentation, cleanup, and fixes * Fixed typos * getPerturbationEnergy() computes energy * Another test case * Minor edits --------- Co-authored-by:
Peter Eastman <peastman@stanford.edu> Co-authored-by:
Michael Plainer <plainer@ymail.com>
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- 31 May, 2023 1 commit
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Peter Eastman authored
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- 18 Apr, 2023 1 commit
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Peter Eastman authored
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- 14 Mar, 2023 1 commit
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Peter Eastman authored
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- 20 Jan, 2023 1 commit
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Peter Eastman authored
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- 11 Apr, 2022 1 commit
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Peter Eastman authored
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- 15 Mar, 2022 1 commit
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Andreas Krämer authored
* computeDrudeTemperature * cleanup * revert drude temperature computation in DrudeNoseHoover
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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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- 15 Feb, 2022 1 commit
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Raimondas Galvelis authored
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- 27 Jan, 2022 1 commit
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Alberto Boldrini authored
Without this restriction, the compilation fails if the project folder has parent folders called "tests", "internal" or other words in these generic patterns.
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- 25 Jan, 2022 1 commit
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Raimondas Galvelis authored
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- 01 Oct, 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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- 12 Mar, 2021 1 commit
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Peter Eastman authored
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- 04 Mar, 2021 1 commit
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Peter Eastman authored
* Replaced several AMOEBA bonded forces with custom forces * Deleted obsolete AMOEBA forces * Replaced AmoebaPiTorsionForce with custom force
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- 09 Feb, 2021 1 commit
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Peter Eastman authored
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- 06 Feb, 2021 1 commit
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Peter Eastman authored
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- 01 Feb, 2021 1 commit
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Peter Eastman authored
* Top level Python module is now "openmm" * Updated module names in examples * Updated module names in documentation * Updated module in CI scripts * Added deprecation warning
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- 05 Jan, 2021 1 commit
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peastman authored
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- 25 Dec, 2020 1 commit
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peastman authored
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- 28 Jul, 2020 1 commit
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peastman authored
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- 01 Jul, 2020 1 commit
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Peter Eastman authored
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- 27 May, 2020 1 commit
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peastman authored
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- 06 May, 2020 1 commit
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peastman authored
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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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- 27 Feb, 2020 1 commit
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Andy Simmonett authored
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- 15 Nov, 2019 1 commit
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Andy Simmonett authored
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- 12 Nov, 2019 1 commit
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Andy Simmonett authored
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- 04 Nov, 2019 1 commit
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Andy Simmonett authored
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- 01 Nov, 2019 3 commits
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peastman authored
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Andy Simmonett authored
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Andy Simmonett authored
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- 24 Oct, 2019 2 commits
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Andy Simmonett authored
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Andy Simmonett authored
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