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This skill should be used when users want to run the ASE driver for classical/BOMD dynamics in MaxwellLink and need charge conventions and socket/embedded invocation patterns.
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Basierend auf der SOC-Berufsklassifikation
| name | mxl-driver-ase |
| description | This skill should be used when users want to run the ASE driver for classical/BOMD dynamics in MaxwellLink and need charge conventions and socket/embedded invocation patterns. |
ase)ase is installed in the driver environment.mxl_driver --model ase --address <host> --port <port> --param "atoms=../HCN_benchmark/hcn.xyz, calculator=psi4, calc_kwargs=method=b3lyp, basis=cc-pvdz, memory=2GB, num_threads=1, charges=[-0.2467948 -0.00296554 0.24976034]"Molecule(driver="ase", driver_kwargs={...})charges=[...] or set recompute_charges=true; the driver errors if no charges are available.charges=[0.1 -0.2 0.1].basis, memory, num_threads, etc. can be passed as top-level tokens; the driver forwards unknown keys to the calculator.docs/source/drivers/ase.rst.This skill should be used when users need the MaxwellLink multimode Fabry-Pérot cavity solver to study a spatial grid of molecules coupled to many photonic modes (mesoscale VSC), in either socket or embedded 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 need the MaxwellLink single-mode cavity solver for fast prototyping and regression, in either socket or embedded mode.
This skill should be used when users ask how to set up, choose, or run a MaxwellLink simulation and the correct solver/driver/HPC/post-processing workflow must be selected.
This skill should be used when users want to couple MaxwellLink to the MaxwellLink-aware DFTB+ fork via the `MaxwellLinkSocket` block, including real-time Ehrenfest dynamics, VelocityVerlet Born-Oppenheimer MD, dipole-derivative choices, build/install, and TCP/UNIX socket connection patterns.
This skill should be used when users need to initialize, clean, or configure MaxwellLink workspaces using the mxl command family.