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Allow switching between MPI and srun as backends #203

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@jan-janssen jan-janssen commented May 9, 2024

Summary by CodeRabbit

  • New Features
    • Introduced an optional parameter use_srun to enhance control over task execution in simulation environments. This allows users to optionally utilize srun for launching simulations, providing flexibility in resource management and execution strategies.
  • Enhancements
    • Expanded functionality across multiple modules to support the new use_srun parameter, ensuring consistent behavior and integration in different contexts of the application.

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coderabbitai bot commented May 9, 2024

Walkthrough

The recent updates in the pylammpsmpi package introduce the use_srun parameter for enhanced execution control, potentially utilizing the srun command for simulations. These changes impact initialization and execution functions, providing flexibility in managing simulation environments.

Changes

File Path Change Summary
.../wrapper/ase.py Added use_srun parameter with default False to LammpsBase constructor.
.../wrapper/concurrent.py Introduced SrunInterface, added use_srun to execute_async, and conditional logic for interface selection.
.ci_support/environment-old.yml Updated pympipool package version from 0.7.0 to 0.7.2.

🐇✨
A hop, a skip, in the code we dip,
With srun in hand, through data we zip.
Toggle true, toggle false, in settings we trust,
For simulations that run as fast as a gust.
Cheers to the devs, with each line they adjust! 🎉
🐇✨


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@jan-janssen jan-janssen added the format_black reformat the code using the black standard label May 9, 2024
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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 parameter use_srun is documented in the class docstring.

Adding a brief description of the use_srun parameter in the class docstring will improve code maintainability and clarity for future developers.

Review Details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits Files that changed from the base of the PR and between 68d4a31 and 6cf81d5.
Files selected for processing (3)
  • pylammpsmpi/wrapper/ase.py (2 hunks)
  • pylammpsmpi/wrapper/concurrent.py (4 hunks)
  • pylammpsmpi/wrapper/extended.py (2 hunks)
Additional Context Used
Ruff (1)
pylammpsmpi/wrapper/concurrent.py (1)

59-59: SyntaxError: Expected a statement

Additional comments not posted (9)
pylammpsmpi/wrapper/extended.py (1)

263-263: Passing use_srun to LammpsConcurrent is consistent with the intended functionality.

This change correctly propagates the use_srun setting to the underlying LammpsConcurrent class, ensuring that the backend selection is respected throughout the library.

pylammpsmpi/wrapper/concurrent.py (6)

14-14: Introduction of SrunInterface aligns with the PR's objective to support srun as a backend.

The addition of SrunInterface is essential for enabling the use of srun, providing the necessary functionality to handle parallel execution with this backend.


36-36: Addition of use_srun parameter in execute_async function.

This change allows the function to choose between MPI and srun based on the use_srun flag, enhancing the flexibility of backend selection.


45-49: Correct implementation of conditional logic to use SrunInterface when use_srun is True.

This implementation correctly sets up the SrunInterface when the use_srun parameter is true, ensuring that the srun backend is used for execution.


51-55: Fallback to MpiExecInterface when use_srun is False is correctly implemented.

This ensures that the existing MPI functionality remains the default behavior when use_srun is not enabled, maintaining backward compatibility.


78-78: Addition of use_srun parameter in LammpsConcurrent constructor.

This change integrates the use_srun setting into the LammpsConcurrent class, allowing it to utilize the appropriate execution interface based on the backend selection.


98-98: Proper propagation of use_srun to the execute_async function.

This ensures that the use_srun setting is correctly passed to the execute_async function during the process startup, aligning with the intended backend flexibility.

pylammpsmpi/wrapper/ase.py (2)

25-25: Addition of use_srun parameter in LammpsASELibrary constructor.

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 of use_srun to LammpsBase.

This ensures that the use_srun setting is correctly passed to the LammpsBase class when more than one core is used, aligning with the intended backend flexibility.

pylammpsmpi/wrapper/concurrent.py Show resolved Hide resolved
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
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Actionable comments posted: 1

Review Details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits Files that changed from the base of the PR and between 6cf81d5 and 660df86.
Files selected for processing (1)
  • pylammpsmpi/wrapper/concurrent.py (4 hunks)
Additional Context Used
Ruff (1)
pylammpsmpi/wrapper/concurrent.py (1)

59-59: SyntaxError: Unexpected indentation

Additional comments not posted (2)
pylammpsmpi/wrapper/concurrent.py (2)

36-59: Integration of use_srun parameter in execute_async function looks good.


Line range hint 79-99: Integration of use_srun parameter in LammpsConcurrent class 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.

Suggested change
connections=connection_interface,
connections=connection_interface,

@jan-janssen jan-janssen added format_black reformat the code using the black standard and removed format_black reformat the code using the black standard labels May 9, 2024
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Actionable comments posted: 0

Out of diff range and nitpick comments (2)
pylammpsmpi/wrapper/concurrent.py (2)

Line range hint 573-573: Remove the unused local variable lenids.

-        lenids = len(ids)

Line range hint 589-589: Remove the unused local variable lenids.

-        lenids = len(ids)
Review Details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits Files that changed from the base of the PR and between 660df86 and cb1c7b4.
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 lenids is assigned to but never used


589-589: Local variable lenids is assigned to but never used

Additional comments not posted (2)
pylammpsmpi/wrapper/concurrent.py (2)

36-58: Changes in execute_async function look good and correctly implement the conditional logic for backend selection based on the use_srun parameter.


Line range hint 78-98: Changes in LammpsConcurrent class correctly handle the use_srun parameter, ensuring it is passed appropriately to the execute_async function.

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Actionable comments posted: 0

Review Details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits Files that changed from the base of the PR and between cb1c7b4 and 5c2b6fd.
Files selected for processing (1)
  • .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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Actionable comments posted: 0

Review Details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits Files that changed from the base of the PR and between 5c2b6fd and efa6c4e.
Files selected for processing (1)
  • .ci_support/environment-old.yml (1 hunks)
Files skipped from review as they are similar to previous changes (1)
  • .ci_support/environment-old.yml

@jan-janssen jan-janssen marked this pull request as draft May 12, 2024 00:07
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