mxl-driver-ase

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 driver (ase)

Confirm prerequisites

• Ensure ase is installed in the driver environment.
• Ensure the chosen ASE calculator backend is installed (e.g., Psi4/ORCA/DFTB+).

Configure socket mode

• Run:
  • 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]"

Configure embedded mode

• Instantiate:
  • Molecule(driver="ase", driver_kwargs={...})

Notes

• Provide either charges=[...] or set recompute_charges=true; the driver errors if no charges are available.
• CLI parsing splits on commas: pass arrays/lists as space-separated values in brackets (no commas), e.g. charges=[0.1 -0.2 0.1].
• For Psi4-backed ASE calculations, basis, memory, num_threads, etc. can be passed as top-level tokens; the driver forwards unknown keys to the calculator.
• Read full parameter docs in docs/source/drivers/ase.rst.