AiiDA (`aiida-eon`)¶

aiida-eon is the AiiDA 2 plugin for the eonclient binary. One calculation writes config.ini and the job’s .con files, runs eonclient, and parses results.dat.

The Python adaptive kinetic Monte Carlo (AKMC) server (python -m eon.server) is a different process. WorkflowFactory("eon.akmc") submits independent process_search clients; superbasin kinetic Monte Carlo still belongs on the server. In-process Matter work is pyeonclient.

Install¶

pip install aiida-eon
verdi plugin list aiida.calculations eon

verdi code create core.code.installed \
  --label eonclient \
  --computer localhost \
  --filepath-executable "$(command -v eonclient)" \
  --default-calc-job-plugin eon

On a Slurm login node the computer is core.local plus core.slurm. The repository includes Elja YAML under examples/elja/.

A minimization¶

from aiida import orm
from aiida.engine import run
from aiida.plugins import CalculationFactory, DataFactory

EonCalculation = CalculationFactory("eon")
ConData = DataFactory("eon.con")
result = run(
    EonCalculation,
    code=orm.load_code("eonclient@localhost"),
    parameters=orm.Dict(
        dict={
            "Main": {"job": "minimization"},
            "Potential": {"potential": "lj"},
            "Optimizer": {"opt_method": "lbfgs", "converged_force": 0.01},
        }
    ),
    structure=ConData.from_path("pos.con"),
)
print(result["results"].get_dict()["potential_energy"])

The job key selects which input files the client expects. Aliases such as neb become nudged_elastic_band before config.ini is written. A nudged elastic band (NEB) needs reactant and product. Extra potfiles (LAMMPS, Vienna Ab initio Simulation Package) go in the potfiles FolderData port and are copied into the client working directory.

Workchains¶

from aiida.plugins import WorkflowFactory

Minimize = WorkflowFactory("eon.minimize")
Neb = WorkflowFactory("eon.neb")
Saddle = WorkflowFactory("eon.saddle")
Process = WorkflowFactory("eon.process_search")
Prefactor = WorkflowFactory("eon.prefactor")
Akmc = WorkflowFactory("eon.akmc")

Each workchain pins the job key and exposes the CalcJob ports under calc. Serve mode (eonclient --serve-*) and forceBatch are not jobs.

Server, serve mode, and pyeonclient¶

Token	Where it lives
`akmc`, `escape_rate`	Python server, or `eon.akmc` for search campaigns
`eonclient --serve-*`	Long-lived potential remote procedure call
`forceBatch`	Engine path inside NEB and dimer
Matter / `relax` / `NEB.compute`	pyeonclient

AiiDA (aiida-eon)¶

Install¶

A minimization¶

Workchains¶

Server, serve mode, and pyeonclient¶

AiiDA (`aiida-eon`)¶