Skip to content

Conversation

@google-labs-jules
Copy link
Contributor

This PR addresses several errors preventing the interface_builder package from running portably.

  1. Hardcoded Paths: Replaced user-specific absolute paths (e.g., /Users/anthonca/...) with relative paths or function arguments in both Python code and LAMMPS input scripts.
  2. Dependencies: Added missing lammps-logfile and pandas dependencies to setup.py.
  3. Directory Creation: Replaced unsafe os.system('mkdir ...') calls with os.makedirs(..., exist_ok=True) to handle existing directories and parent directories correctly.
  4. MPI Support: Added an oversubscribe parameter to execute_lammps (defaulting to True) to prevent mpirun failures on systems with limited slots.
  5. Example Fixes: Corrected invalid method arguments in test_quartz.py (changed thickness to water_thickness) and updated generate_amorphous_system.py to handle output directories safely.
  6. Cleanup: Added a .gitignore file to prevent committing build artifacts and simulation outputs.

PR created automatically by Jules for task 16046138384743830340 started by @antble

- Remove hardcoded absolute paths in `interface_builder.py` and LAMMPS scripts.
- Update `setup.py` to include missing dependencies `lammps-logfile` and `pandas`.
- Use `os.makedirs` for safer directory creation.
- Add `--oversubscribe` option to `mpirun` calls to support varied environments.
- Fix API usage errors in example scripts (`generate_amorphous_system.py`, `test_quartz.py`).
- Add `.gitignore` to exclude build artifacts and temporary files.
@google-labs-jules
Copy link
Contributor Author

👋 Jules, reporting for duty! I'm here to lend a hand with this pull request.

When you start a review, I'll add a 👀 emoji to each comment to let you know I've read it. I'll focus on feedback directed at me and will do my best to stay out of conversations between you and other bots or reviewers to keep the noise down.

I'll push a commit with your requested changes shortly after. Please note there might be a delay between these steps, but rest assured I'm on the job!

For more direct control, you can switch me to Reactive Mode. When this mode is on, I will only act on comments where you specifically mention me with @jules. You can find this option in the Pull Request section of your global Jules UI settings. You can always switch back!

New to Jules? Learn more at jules.google/docs.


For security, I will only act on instructions from the user who triggered this task.

@antble antble marked this pull request as ready for review January 7, 2026 10:30
@antble antble merged commit 332929f into main Jan 7, 2026
2 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants