Make lambda value to be gloabl parameter, so that we can change dynamically in OpenMM context. #29
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* Update the c interface with deepmd * Remove the setting to GPUNode for DeepPot * Improved the packaging of the plugin * Remove simtk in import modules * Small edit on version control in setup.py * Add ci config yaml * Fix bug in github actions * Build up the environment for CI unit test * Update github actions run on self-hosted runners * Update image to ghcr.io * Add docker login to ghcr.io * Update ci.yml * Update ci.yml * Update ci.yml * Add credentials in image pul * Update ci * Update ci * Update ci * Test * Small fixs for github actions running in container * Update env variable name * Update env variable name * Update env variable name * Minor fix * Update env variable name * test * test * Update test for CUDA platform * remove redundant files * Remove depend in CUDA toolkit include * Update container image * Fix bug in load conda environment * Fix bug in load conda environment * Debug * Debug * Debug * Debug * Small updates in image name
* Update the c interface with deepmd * Remove the setting to GPUNode for DeepPot * Improved the packaging of the plugin * Remove simtk in import modules * Small edit on version control in setup.py * Add ci config yaml * Fix bug in github actions * Build up the environment for CI unit test * Update github actions run on self-hosted runners * Update image to ghcr.io * Add docker login to ghcr.io * Update ci.yml * Update ci.yml * Update ci.yml * Add credentials in image pul * Update ci * Update ci * Update ci * Test * Small fixs for github actions running in container * Update env variable name * Update env variable name * Update env variable name * Minor fix * Update env variable name * test * test * Update test for CUDA platform * remove redundant files * Remove depend in CUDA toolkit include * Update container image * Fix bug in load conda environment * Fix bug in load conda environment * Debug * Debug * Debug * Debug * Small updates in image name * Configure CI with ci.yml (#1) * Update the c interface with deepmd * Remove the setting to GPUNode for DeepPot * Improved the packaging of the plugin * Remove simtk in import modules * Small edit on version control in setup.py * Add ci config yaml * Fix bug in github actions * Build up the environment for CI unit test * Update github actions run on self-hosted runners * Update image to ghcr.io * Add docker login to ghcr.io * Update ci.yml * Update ci.yml * Update ci.yml * Add credentials in image pul * Update ci * Update ci * Update ci * Test * Small fixs for github actions running in container * Update env variable name * Update env variable name * Update env variable name * Minor fix * Update env variable name * test * test * Update test for CUDA platform * remove redundant files * Remove depend in CUDA toolkit include * Update container image * Fix bug in load conda environment * Fix bug in load conda environment * Debug * Debug * Debug * Debug * Small updates in image name * Update readme * Utilized pytest in CI. * Small fix * Small fix * Small fix * Fix bug * Fix bug in pytest * Update * Fix bug in pytest * Update the test for python interface * Refactor the user interface of dp plugin. * Update __init__.py * Update test_deepmd_nve.py * Update test_dp_plugin_nve.py * Add tests for nvt, npt, alchemical simulations * Fix bug in alchemical simulation. * Updaste unit test threshold * Updaste unit test threshold * Update the simulation templates in tests. * Add support for DP/MM with dixed DP region * Avoid unit test * Refactor dp (#3) * Refactor DP plugin * Avoid unit test * Small fix in python * Update the unit test for dp.mm with fixed region * Small update in ci.yml * Add support for dp mask * Add support for DP/MM with adaptive DP region. * Add support of dp mask for reference platform * Fix bugs in adaptive dp region simulation * Update file name for pytest * Refactor dp (#4) * Refactor DP plugin * Avoid unit test * Small fix in python * Update the unit test for dp.mm with fixed region * Small update in ci.yml * Add support for dp mask * Add support for DP/MM with adaptive DP region. * Add support of dp mask for reference platform * Fix bugs in adaptive dp region simulation * Update file name for pytest * Update image in ci workflow * Fix bug in ci workflow * Fix in ci workflow * Fix in ci workflow * Refactor dp (#5) * Refactor DP plugin * Avoid unit test * Small fix in python * Update the unit test for dp.mm with fixed region * Small update in ci.yml * Add support for dp mask * Add support for DP/MM with adaptive DP region. * Add support of dp mask for reference platform * Fix bugs in adaptive dp region simulation * Update file name for pytest * Update image in ci workflow * Fix bug in ci workflow * Small fix * Test the support for dp mask * Add test for dp adaptive with multi regions * Add test for dp adaptive with multi regions * Small fix in unit test * Update deepmd C++ API with C API.
* Configure CI with ci.yml (#1) * Update the c interface with deepmd * Remove the setting to GPUNode for DeepPot * Improved the packaging of the plugin * Remove simtk in import modules * Small edit on version control in setup.py * Add ci config yaml * Fix bug in github actions * Build up the environment for CI unit test * Update github actions run on self-hosted runners * Update image to ghcr.io * Add docker login to ghcr.io * Update ci.yml * Update ci.yml * Update ci.yml * Add credentials in image pul * Update ci * Update ci * Update ci * Test * Small fixs for github actions running in container * Update env variable name * Update env variable name * Update env variable name * Minor fix * Update env variable name * test * test * Update test for CUDA platform * remove redundant files * Remove depend in CUDA toolkit include * Update container image * Fix bug in load conda environment * Fix bug in load conda environment * Debug * Debug * Debug * Debug * Small updates in image name * Refactor plugin for support C API of DeePMD-kit (#6) * Update the c interface with deepmd * Remove the setting to GPUNode for DeepPot * Improved the packaging of the plugin * Remove simtk in import modules * Small edit on version control in setup.py * Add ci config yaml * Fix bug in github actions * Build up the environment for CI unit test * Update github actions run on self-hosted runners * Update image to ghcr.io * Add docker login to ghcr.io * Update ci.yml * Update ci.yml * Update ci.yml * Add credentials in image pul * Update ci * Update ci * Update ci * Test * Small fixs for github actions running in container * Update env variable name * Update env variable name * Update env variable name * Minor fix * Update env variable name * test * test * Update test for CUDA platform * remove redundant files * Remove depend in CUDA toolkit include * Update container image * Fix bug in load conda environment * Fix bug in load conda environment * Debug * Debug * Debug * Debug * Small updates in image name * Configure CI with ci.yml (#1) * Update the c interface with deepmd * Remove the setting to GPUNode for DeepPot * Improved the packaging of the plugin * Remove simtk in import modules * Small edit on version control in setup.py * Add ci config yaml * Fix bug in github actions * Build up the environment for CI unit test * Update github actions run on self-hosted runners * Update image to ghcr.io * Add docker login to ghcr.io * Update ci.yml * Update ci.yml * Update ci.yml * Add credentials in image pul * Update ci * Update ci * Update ci * Test * Small fixs for github actions running in container * Update env variable name * Update env variable name * Update env variable name * Minor fix * Update env variable name * test * test * Update test for CUDA platform * remove redundant files * Remove depend in CUDA toolkit include * Update container image * Fix bug in load conda environment * Fix bug in load conda environment * Debug * Debug * Debug * Debug * Small updates in image name * Update readme * Utilized pytest in CI. * Small fix * Small fix * Small fix * Fix bug * Fix bug in pytest * Update * Fix bug in pytest * Update the test for python interface * Refactor the user interface of dp plugin. * Update __init__.py * Update test_deepmd_nve.py * Update test_dp_plugin_nve.py * Add tests for nvt, npt, alchemical simulations * Fix bug in alchemical simulation. * Updaste unit test threshold * Updaste unit test threshold * Update the simulation templates in tests. * Add support for DP/MM with dixed DP region * Avoid unit test * Refactor dp (#3) * Refactor DP plugin * Avoid unit test * Small fix in python * Update the unit test for dp.mm with fixed region * Small update in ci.yml * Add support for dp mask * Add support for DP/MM with adaptive DP region. * Add support of dp mask for reference platform * Fix bugs in adaptive dp region simulation * Update file name for pytest * Refactor dp (#4) * Refactor DP plugin * Avoid unit test * Small fix in python * Update the unit test for dp.mm with fixed region * Small update in ci.yml * Add support for dp mask * Add support for DP/MM with adaptive DP region. * Add support of dp mask for reference platform * Fix bugs in adaptive dp region simulation * Update file name for pytest * Update image in ci workflow * Fix bug in ci workflow * Fix in ci workflow * Fix in ci workflow * Refactor dp (#5) * Refactor DP plugin * Avoid unit test * Small fix in python * Update the unit test for dp.mm with fixed region * Small update in ci.yml * Add support for dp mask * Add support for DP/MM with adaptive DP region. * Add support of dp mask for reference platform * Fix bugs in adaptive dp region simulation * Update file name for pytest * Update image in ci workflow * Fix bug in ci workflow * Small fix * Test the support for dp mask * Add test for dp adaptive with multi regions * Add test for dp adaptive with multi regions * Small fix in unit test * Update deepmd C++ API with C API. * Move pb to lfs * Move pb to lfs * Update the download link to libdeepmd_c package * update readme * Add setGPURank function in Deep Potential model * Update Readme.
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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Pull Request Overview
This PR refactors the DeepMD alchemical integration by promoting the lambda scaling factor to a global OpenMM parameter, enabling dynamic updates during simulation. It also updates example scripts, kernel implementations, and plugin APIs to support named lambda parameters.
- Introduce
LambdaNameand global parameter handling inDeepmdForceandDeepPotentialModel - Update example to set and reuse a single simulation context with
setParameter - Adjust reference/CUDA kernels to fetch lambda by name and bump version/build files
Reviewed Changes
Copilot reviewed 14 out of 14 changed files in this pull request and generated no comments.
Show a summary per file
| File | Description |
|---|---|
| python/setup.py | Bumped package version to 0.3.0 |
| python/examples/water_solvation_energy/water_solvation_free_energy.py | Added LambdaName, changed data paths, reuse simulation context |
| python/OpenMMDeepmdPlugin/tools.py | DeepPotentialModel init updated, added setLambdaName |
| python/OpenMMDeepmdPlugin.i | Swig interface extended for lambda parameter |
| platforms/reference/src/ReferenceDeepmdKernels.cpp | Fetch lambda by name from context |
| platforms/reference/include/ReferenceDeepmdKernels.h | Added lambda_name member |
| platforms/cuda/src/CudaDeepmdKernels.cpp | Fetch lambda by name in CUDA kernel execute |
| platforms/cuda/include/CudaDeepmdKernels.h | Added CUDA kernel lambda_name member |
| openmmapi/src/DeepmdForceImpl.cpp | Exposed default parameters via getDefaultParameters |
| openmmapi/src/DeepmdForce.cpp | Added global parameter map, lambda APIs |
| openmmapi/include/internal/DeepmdForceImpl.h | Declared getDefaultParameters |
| openmmapi/include/DeepmdForce.h | Updated constructor and lambda parameter API |
| .conda/meta.yaml | Bumped conda recipe version |
| .conda/build.sh | Expanded install steps for DeepMD C library |
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