Allow switching between MPI and srun as backends #203
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Actionable comments posted: 1
Out of diff range and nitpick comments (1)
pylammpsmpi/wrapper/extended.py (1)
251-251: Ensure the new parameteruse_srunis documented in the class docstring.Adding a brief description of the
use_srunparameter in the class docstring will improve code maintainability and clarity for future developers.
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Files selected for processing (3)
- pylammpsmpi/wrapper/ase.py (2 hunks)
- pylammpsmpi/wrapper/concurrent.py (4 hunks)
- pylammpsmpi/wrapper/extended.py (2 hunks)
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pylammpsmpi/wrapper/concurrent.py (1)
59-59: SyntaxError: Expected a statement
Additional comments not posted (9)
pylammpsmpi/wrapper/extended.py (1)
263-263: Passinguse_sruntoLammpsConcurrentis consistent with the intended functionality.This change correctly propagates the
use_srunsetting to the underlyingLammpsConcurrentclass, ensuring that the backend selection is respected throughout the library.pylammpsmpi/wrapper/concurrent.py (6)
14-14: Introduction ofSrunInterfacealigns with the PR's objective to support srun as a backend.The addition of
SrunInterfaceis essential for enabling the use of srun, providing the necessary functionality to handle parallel execution with this backend.
36-36: Addition ofuse_srunparameter inexecute_asyncfunction.This change allows the function to choose between MPI and srun based on the
use_srunflag, enhancing the flexibility of backend selection.
45-49: Correct implementation of conditional logic to useSrunInterfacewhenuse_srunis True.This implementation correctly sets up the
SrunInterfacewhen theuse_srunparameter is true, ensuring that the srun backend is used for execution.
51-55: Fallback toMpiExecInterfacewhenuse_srunis False is correctly implemented.This ensures that the existing MPI functionality remains the default behavior when
use_srunis not enabled, maintaining backward compatibility.
78-78: Addition ofuse_srunparameter inLammpsConcurrentconstructor.This change integrates the
use_srunsetting into theLammpsConcurrentclass, allowing it to utilize the appropriate execution interface based on the backend selection.
98-98: Proper propagation ofuse_srunto theexecute_asyncfunction.This ensures that the
use_srunsetting is correctly passed to theexecute_asyncfunction during the process startup, aligning with the intended backend flexibility.pylammpsmpi/wrapper/ase.py (2)
25-25: Addition ofuse_srunparameter inLammpsASELibraryconstructor.This change allows the class to support the selection of the srun backend, enhancing the flexibility of the library in different computational environments.
49-49: Correct propagation ofuse_sruntoLammpsBase.This ensures that the
use_srunsetting is correctly passed to theLammpsBaseclass when more than one core is used, aligning with the intended backend flexibility.
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Actionable comments posted: 1
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Files selected for processing (1)
- pylammpsmpi/wrapper/concurrent.py (4 hunks)
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pylammpsmpi/wrapper/concurrent.py (1)
59-59: SyntaxError: Unexpected indentation
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pylammpsmpi/wrapper/concurrent.py (2)
36-59: Integration ofuse_srunparameter inexecute_asyncfunction looks good.
Line range hint
79-99: Integration ofuse_srunparameter inLammpsConcurrentclass looks good.
| interface = interface_bootup( | ||
| command_lst=cmds, | ||
| connections=connection_interface), | ||
| connections=connection_interface, |
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Fix the syntax error due to incorrect indentation.
- connections=connection_interface),
+ connections=connection_interface,Committable suggestion
‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.
| connections=connection_interface, | |
| connections=connection_interface, |
jan-janssen
added
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Out of diff range and nitpick comments (2)
pylammpsmpi/wrapper/concurrent.py (2)
Line range hint
573-573: Remove the unused local variablelenids.- lenids = len(ids)
Line range hint
589-589: Remove the unused local variablelenids.- lenids = len(ids)
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Files selected for processing (2)
- pylammpsmpi/wrapper/ase.py (2 hunks)
- pylammpsmpi/wrapper/concurrent.py (4 hunks)
Files skipped from review as they are similar to previous changes (1)
- pylammpsmpi/wrapper/ase.py
Additional Context Used
Ruff (2)
pylammpsmpi/wrapper/concurrent.py (2)
573-573: Local variable
lenidsis assigned to but never used
589-589: Local variable
lenidsis assigned to but never used
Additional comments not posted (2)
pylammpsmpi/wrapper/concurrent.py (2)
36-58: Changes inexecute_asyncfunction look good and correctly implement the conditional logic for backend selection based on theuse_srunparameter.
Line range hint
78-98: Changes inLammpsConcurrentclass correctly handle theuse_srunparameter, ensuring it is passed appropriately to theexecute_asyncfunction.
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- .ci_support/environment-old.yml (1 hunks)
Files skipped from review due to trivial changes (1)
- .ci_support/environment-old.yml
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Summary by CodeRabbit
use_srunto enhance control over task execution in simulation environments. This allows users to optionally utilizesrunfor launching simulations, providing flexibility in resource management and execution strategies.use_srunparameter, ensuring consistent behavior and integration in different contexts of the application.