MaxwellLink core workflow

Name: mxl-core
Rating: 62
Author: TaoELi

Enforce invariants

•Create new runnable inputs only under projects/YYYY-MM-DD-NAME/.
•Keep runs reproducible by storing parameters in a config.json (or similar) and avoiding hard-coded absolute paths.
•Never pass both hub=... and driver=... to maxwelllink.Molecule; provide exactly one.

•
Use embedded mode when the driver can run in the same Python process:
- •Construct molecules with Molecule(driver="<id>", driver_kwargs={...}).
•
Use socket mode when drivers must run as separate processes or nodes:
- •Construct a SocketHub(...), pass hub=hub into each Molecule(...), and launch one mxl_driver --model <id> ... per molecule.
•If local socket runs fail with MPI/network permission errors, prefer embedded mode (Molecule(driver="...", ...)) on local machines and reserve socket mode for SLURM/HPC.
•For local socket mode, you can disable MPI auto-init with MPI4PY_RC_INITIALIZE=0 and ensure loopback NIC usage (use 127.0.0.1; set site-specific NIC selection env vars if MPI/OFI tries a non-loopback interface).

•For Meep: set time_units_fs on MeepSimulation(...) and keep it consistent when interpreting driver times.
•For SingleMode/LaserDriven: work directly in atomic units and set dt_au explicitly.

•Launch socket drivers only once (rank 0) under MPI; rely on MaxwellLink broadcasts for other ranks.
•Set generous timeout for HPC and tune latency to match driver cost.
•If attaching many molecules, consider store_additional_data=False for most molecules to limit memory usage; keep it True only for the molecules you intend to export/plot.

•Use skills/mxl-project-scaffold/scripts/mxl_validate_project.py to sanity-check config.json and required files.
•When debugging behavior, compare to patterns in tests/ and docs/source/usage.rst.