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This skill should be used when users need to run MaxwellLink in SLURM/HPC environments, including dependent job patterns and robust socket host/port handoff.
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Basierend auf der SOC-Berufsklassifikation
Guide users through setting up and running scientific simulations with FermiLink after `pip install fermilink` and `fermilink init`. Covers package installation, provider setup, execution modes, HPC configuration, and workflow selection.
Generate a Sphinx-ready report bundle (plots, RST, contract, per-accepted-commit pages) from a completed `fermilink optimize` workspace. Use when the user asks to visualize, export, or publish optimization results from a `.fermilink-optimize` directory, or wants to prepare material for the Project Optimization website.
Write, review, or strengthen `goal.md` files for `fermilink optimize` across Python, C/C++, and Fortran packages. Use when defining target scope, scientific correctness constraints, representative workloads, build commands, or staged workload-input files for goal mode.
This skill should be used when users need the canonical MaxwellLink workflow, including socket vs embedded coupling, units/time handling, and MPI/HPC invariants.
This skill should be used when users ask to prepare MaxwellLink input files; it scaffolds a new `projects/YYYY-MM-DD-NAME/` folder from copy-ready templates and provides basic validation.
This skill should be used when users ask to bootstrap or regenerate a `skills/` folder for a scientific software package (for example LAMMPS, PSI4, GROMACS, Q-Chem docs-only, MEEP, or similar) from docs/source/tests/tutorial layouts, with documentation-first routing and an abstract skill count capped around 30.
| name | mxl-hpc-slurm |
| description | This skill should be used when users need to run MaxwellLink in SLURM/HPC environments, including dependent job patterns and robust socket host/port handoff. |
host and port to a shared text file (e.g. tcp_host_port_info.txt).mxl_driver --model ... --address "$HOST" --port "$PORT" ....--dependency=after:<main_job_id> so it starts only after the hub is scheduled and begins running.host="" / 0.0.0.0), pick a free port locally, and write a reachable hostname via MXL_HOST or hostname -f.maxwelllink.sockets.get_available_host_port(localhost=False, save_to_file=...) can pick a port and write the file for you.
N molecules, launch N driver processes (hub assigns molecule IDs automatically as clients connect).N-1 drivers in the background and keep one in the foreground so the job keeps running.num_threads=1 per driver when launching many drivers in one job.fix mxl), treat the LAMMPS job as the client: read host/port, patch the LAMMPS input (or pass host/port directly), then srun lmp_mxl -in in.lmp.skills/mxl-project-scaffold/assets/templates/slurm-meep-tls-tcpskills/mxl-project-scaffold/assets/templates/slurm-meep-lammps-tcpskills/mxl-project-scaffold/assets/templates/slurm-meep-plasmon-rteh-tcpskills/mxl-hpc-slurm/references/slurm_recipes.mddocs/source/usage.rst (distributed run sections)