aiida-eon

AiiDA 2 plugin for eOn. The scheduled executable is eonclient. The Python server (job = akmc) is not launched from this plugin; use WorkflowFactory("eon.akmc") for a provenance-tracked process-search campaign, or run the server yourself.

This replaces the 2021 cookiecutter stubs (DiffCalculation wrapping diff). The reserved registry name aiida-eonclient stays unused so the entry-point prefix stays eon.

File I/O is not reimplemented here. config.ini is rgpycrumbs.eon.helpers.write_eon_config / eon_schema.config.write_ini. results.dat is eon_schema.jobs.results_dat_to_dict. Saddle codes are chemparseplot.parse.eon.saddle_search.EONSaddleStatus. CON to ASE is chemparseplot.parse.eon.con_io.

Install

pip install aiida-eon
verdi plugin list aiida.calculations eon
verdi plugin list aiida.workflows
verdi devel validate-plugins

Register the binary on a laptop:

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

On Elja (login-node AiiDA + Slurm) see docs/elja.md.

Usage

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

ConData = DataFactory("eon.con")
EonCalculation = CalculationFactory("eon")
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"])
print(result["scalars"].get_dict()["force_calls"])

Workchains pin Main.job and expose the CalcJob ports under calc:

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")

Job surface

parameters["Main"]["job"] must be a client job. Aliases: neb -> nudged_elastic_band, finite_differences -> finite_difference, molecular_dynamics -> dynamics.

Not CalcJobs:

• akmc / escape_rate / server PR wrappers: WorkChain or the Python server
• eonclient --serve-*: long-lived potential RPC
• forceBatch: engine path used by NEB and dimer (metatomic implements a true batch)
• geometric NEB: there is no such job. Use nudged_elastic_band with [Nudged Elastic Band] elastic_band or a geometric path init (linear, idpp, idpp_collective, sidpp, sidpp_zbl, file)

Potentials are INI sections, not jobs: lj, emt, vasp, lammps, metatomic, xtb, rgpot ([RgpotPot] backends nwchemc, cpmdc, metatomic, xtb). Copy potfiles through the potfiles FolderData port.

verdi data eon jobs prints the catalog. Extra workdir files go in extra_files.

Registry

Package name aiida-eon, import aiida_eon, prefix eon. The aiida-registry key already exists; after a PyPI upload the listing needs pip_url: aiida-eon and a plugin_info URL. See docs/registry.md.

Tests

pip install -e ".[tests]"
pytest

tests/test_io.py and tests/test_jobs.py do not need a profile. Entry-point tests need aiida-core.

License

MIT. Contact: rog32@hi.is