mxl-core

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Atualizado9 de maio de 2026 às 17:17

This skill should be used when users need the canonical MaxwellLink workflow, including socket vs embedded coupling, units/time handling, and MPI/HPC invariants.

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Fonte

TaoELi

TaoELi/MaxwellLink

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SKILL.md

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name	mxl-core
description	This skill should be used when users need the canonical MaxwellLink workflow, including socket vs embedded coupling, units/time handling, and MPI/HPC invariants.

MaxwellLink core workflow

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.

Choose coupling mode

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).

Handle units/time

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.

Handle MPI and multi-process execution

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.

Validate before running

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.

References

Solver choice: skills/mxl-core/references/solver_quickref.md
Driver choice: skills/mxl-core/references/driver_quickref.md

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MaxwellLink core workflow

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.

Choose coupling mode

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).

Handle units/time

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.

Handle MPI and multi-process execution

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.

Validate before running

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.

References

Solver choice: skills/mxl-core/references/solver_quickref.md

Driver choice: skills/mxl-core/references/driver_quickref.md