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deepmodeling / dpgen2

2nd generation of the Deep Potential GENerator
https://docs.deepmodeling.com/projects/dpgen2/
GNU Lesser General Public License v3.0
33 stars 26 forks source link

Support spin in dpgen2. #265

Open hztttt opened 1 month ago

hztttt commented 1 month ago
  1. add deviation manager for DeepSPIN
  2. support lammps spin render for DeepSPIN
  3. add report trust levels for spin deviation
  4. add fp for deltaspin
  5. add lammps spin task group

Summary by CodeRabbit

Release Notes

coderabbitai[bot] commented 1 month ago
📝 Walkthrough ## Walkthrough The pull request introduces several new classes and modifies existing functions to enhance the functionality related to LAMMPS spin simulations. A new class, `TrajRenderLammpsSpin`, is added for trajectory rendering, and the `make_lmp_naive_exploration_scheduler` function is updated to conditionally use this new class. Additionally, a new deviation manager class, `DeviManagerSpin`, is introduced, along with an exploration report class, `ExplorationReportTrustLevelsSpin`. The changes also include new task management classes and associated methods, along with corresponding test cases for validation. ## Changes | File Path | Change Summary | |---------------------------------------------------|---------------------------------------------------------------------------------------------------| | dpgen2/entrypoint/submit.py | - Added `TrajRenderLammpsSpin` instantiation logic based on `conv_style`. | | dpgen2/exploration/deviation/__init__.py | - Imported `DeviManagerSpin` from `deviation_spin`. | | dpgen2/exploration/deviation/deviation_spin.py | - Added `DeviManagerSpin` class for managing deviations specific to DeepSPIN. | | dpgen2/exploration/render/__init__.py | - Imported `TrajRenderLammpsSpin` from `traj_render_lammps_spin`. | | dpgen2/exploration/render/traj_render_lammps_spin.py | - Added `TrajRenderLammpsSpin` class with methods for trajectory rendering. | | dpgen2/exploration/report/__init__.py | - Imported `ExplorationReportTrustLevelsSpin` and updated `conv_styles` dictionary. | | dpgen2/exploration/report/report_trust_levels_spin.py | - Added `ExplorationReportTrustLevelsSpin` class for managing trust levels in exploration. | | dpgen2/exploration/task/__init__.py | - Imported `LmpSpinTaskGroup` from `lmp_spin_task_group`. | | dpgen2/exploration/task/lmp_spin_task_group.py | - Added `LmpSpinTaskGroup` class for managing LAMMPS SPIN tasks. | | dpgen2/exploration/task/make_task_group_from_config.py | - Updated methods to handle `LmpSpinTaskGroup` instantiation. | | dpgen2/fp/__init__.py | - Imported `PrepDeltaSpin` and `RunDeltaSpin` from `deltaspin`. | | dpgen2/fp/deltaspin.py | - Added `PrepDeltaSpin` and `RunDeltaSpin` classes for DeltaSpin tasks. | | tests/exploration/test_devi_manager_spin.py | - Introduced unit tests for `DeviManagerSpin` class. | | tests/exploration/test_report_trust_levels_spin.py | - Added unit tests for `ExplorationReportTrustLevelsSpin` class. | ## Possibly related PRs - **#263**: The main PR introduces a new class `TrajRenderLammpsSpin` and modifies the `make_lmp_naive_exploration_scheduler` function, which is relevant to the LAMMPS context that the changes in PR #263 also address with new trajectory and model deviation file names. - **#266**: This PR addresses bugs related to LAMMPS PIMD, which is directly connected to the changes in the main PR that involve LAMMPS functionality and the introduction of the `TrajRenderLammpsSpin` class for handling spin data in LAMMPS simulations. ## Suggested reviewers - wanghan-iapcm

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codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 68.22157% with 109 lines in your changes missing coverage. Please review.

Project coverage is 82.88%. Comparing base (850eb22) to head (cc6dc7b). Report is 1 commits behind head on master.

Files with missing lines Patch % Lines
dpgen2/exploration/task/lmp_spin_task_group.py 23.88% 51 Missing :warning:
...gen2/exploration/render/traj_render_lammps_spin.py 32.43% 25 Missing :warning:
dpgen2/fp/deltaspin.py 62.22% 17 Missing :warning:
...en2/exploration/report/report_trust_levels_spin.py 92.18% 10 Missing :warning:
...n2/exploration/task/make_task_group_from_config.py 58.33% 5 Missing :warning:
dpgen2/entrypoint/submit.py 66.66% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #265 +/- ## ========================================== - Coverage 83.72% 82.88% -0.84% ========================================== Files 104 109 +5 Lines 6015 6357 +342 ========================================== + Hits 5036 5269 +233 - Misses 979 1088 +109 ```

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