Fix bugs on water forces when using adaptive region. Fix bugs in CUDA platform running. Update scripts for 6zfv. #16
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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.
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