aiida-eon

AiiDA 2 plugin for eOn: eonclient jobs, CON data, and workchains

status alpha

AiiDA >=2.6,<3

General information

Install pip install aiida-eon

Source code https://github.com/HaoZeke/aiida-eon

Documentation No documentation provided by the package author.

Contact Rohit Goswami <[email protected]>

Python import import aiida_eon

Latest version 0.3.2

Released 2026-08-15

Registry checks

All checks passed

Plugins provided

Calculations 1 Parsers 1 Data 1 Workflows 6 Other 1

Entry points

CalcJobs and calculation functions aiida.calculations

eon

Run one eOn client job (any ``makeJob`` type). ``parameters['Main']['job']`` selects the workdir contract. Server jobs (``akmc``, ``escape_rate``, ...) raise in ``prepare_for_submission``; use the matching WorkChain.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	INI sections as a nested dict. Must set Main.job to a client job (minimization, saddle_search, nudged_elastic_band, oh_tst, ...). Potential backends (lj, metatomic, rgpot, xtb) are [Potential] / [RgpotPot] / [Metatomic] keys, not jobs.
`code`	false	`AbstractCode, NoneType`	The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run.
`direction`	false	`SinglefileData, NoneType`	direction.dat (saddle / process search mode seed).
`displacement`	false	`SinglefileData, ConData, NoneType`	displacement.con (saddle / process search).
`extra_files`	false	`SinglefileData`	Arbitrary extra workdir files. Destination is the namespace key (extra_files['ts.con'] -> ts.con).
`matter2`	false	`SinglefileData, ConData, NoneType`	matter2.con for structure_comparison.
`metadata`	false
`mode`	false	`SinglefileData, NoneType`	Mode seed written as direction.dat (client reads direction.dat).
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`potfiles`	false	`FolderData, NoneType`	Flattened into the client CWD (in.lammps, POTCAR, ...).
`product`	false	`SinglefileData, ConData, NoneType`	product.con (NEB, prefactor, OH-TST).
`reactant`	false	`SinglefileData, ConData, NoneType`	reactant.con (NEB, prefactor, process/saddle extras).
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
`saddle`	false	`SinglefileData, ConData, NoneType`	saddle.con (prefactor).
`structure`	false	`SinglefileData, ConData, NoneType`	Primary geometry. Destination is job-dependent (pos.con, reactant.con, or matter1.con).
`ts`	false	`SinglefileData, ConData, NoneType`	ts.con when [Nudged Elastic Band] initializer=file.

Output	Required	Valid types	Description
`files`	true	`SinglefileData`	Retrieved sidecars (mode.dat, neb.dat, hessian.dat, ...).
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`results`	true	`Dict`	Parsed results.dat.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`structures`	true	`SinglefileData`	Retrieved .con files keyed by stem (min, saddle, neb, ...).
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`scalars`	false	`Dict`	JobResult-shaped view of the same scalars.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The process did not have the required `retrieved` output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
160	{message}
300	The calculation did not produce results.dat.
310	results.dat was present but could not be parsed.
320	parameters.Main.job is not an eonclient CalcJob.
330	eonclient wrote a non-zero termination_reason (or good/converged is false).

verdi data commands aiida.cmdline.data

eon
aiida_eon.cli:data_cli

Data node types aiida.data

eon.con
aiida_eon.data.con:ConData

CalcJob parsers aiida.parsers

eon
aiida_eon.parsers:EonParser

WorkChains and work functions aiida.workflows

eon.akmc

Submit ``n_searches`` client ``process_search`` jobs from one reactant. Superbasin KMC, recycling, and KDB stay on the eOn Python server (``[Main] job = akmc``). This workchain is the provenance-tracked explorer half: many independent saddles from the same basin.

Input	Required	Valid types	Description
`calc`	true	`Data`
`max_concurrent`	false	`Int`	Maximum searches in flight at once.
`metadata`	false
`n_searches`	false	`Int`	How many independent process searches to launch.
`parameters`	false	`Dict, NoneType`	INI sections. Main.job is forced to process_search.

Output	Required	Valid types	Description
`searches`	true
`summary`	true	`Dict`

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
400	No process_search job finished successfully.
410	AKMC process searches need calc.structure.

eon.minimize

Run one eonclient minimization.

Input	Required	Valid types	Description
`calc`	true	`Data`
`metadata`	false
`parameters`	false	`Dict, NoneType`	INI sections. Main.job is forced to minimization.

Output	Required	Valid types	Description
`files`	true	`SinglefileData`	Retrieved sidecars (mode.dat, neb.dat, hessian.dat, ...).
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`results`	true	`Dict`	Parsed results.dat.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`structures`	true	`SinglefileData`	Retrieved .con files keyed by stem (min, saddle, neb, ...).
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`scalars`	false	`Dict`	JobResult-shaped view of the same scalars.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
400	eonclient minimization failed.
410	Minimization needs calc.structure.

eon.neb

NEB: reactant + product through eonclient ``nudged_elastic_band``. Path init (LINEAR / IDPP / SIDPP / FILE) and ``elastic_band`` live in ``parameters['Nudged Elastic Band']``. There is no separate geometric-NEB job.

Input	Required	Valid types	Description
`calc`	true	`Data`
`metadata`	false
`parameters`	false	`Dict, NoneType`	INI sections. Main.job is forced to nudged_elastic_band.

Output	Required	Valid types	Description
`files`	true	`SinglefileData`	Retrieved sidecars (mode.dat, neb.dat, hessian.dat, ...).
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`results`	true	`Dict`	Parsed results.dat.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`structures`	true	`SinglefileData`	Retrieved .con files keyed by stem (min, saddle, neb, ...).
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`scalars`	false	`Dict`	JobResult-shaped view of the same scalars.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
400	eonclient NEB failed.
410	NEB needs calc.reactant and calc.product (or structure + product).

eon.prefactor

Vineyard prefactors from reactant + saddle + product.

Input	Required	Valid types	Description
`calc`	true	`Data`
`metadata`	false
`parameters`	false	`Dict, NoneType`	INI sections. Main.job is forced to prefactor.

Output	Required	Valid types	Description
`files`	true	`SinglefileData`	Retrieved sidecars (mode.dat, neb.dat, hessian.dat, ...).
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`results`	true	`Dict`	Parsed results.dat.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`structures`	true	`SinglefileData`	Retrieved .con files keyed by stem (min, saddle, neb, ...).
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`scalars`	false	`Dict`	JobResult-shaped view of the same scalars.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
400	eonclient prefactor failed.
410	Prefactor needs calc.reactant, calc.saddle, and calc.product.

eon.process_search

One eonclient ``process_search`` from a reactant.

Input	Required	Valid types	Description
`calc`	true	`Data`
`metadata`	false
`parameters`	false	`Dict, NoneType`	INI sections. Main.job is forced to process_search.

Output	Required	Valid types	Description
`files`	true	`SinglefileData`	Retrieved sidecars (mode.dat, neb.dat, hessian.dat, ...).
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`results`	true	`Dict`	Parsed results.dat.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`structures`	true	`SinglefileData`	Retrieved .con files keyed by stem (min, saddle, neb, ...).
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`scalars`	false	`Dict`	JobResult-shaped view of the same scalars.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
400	eonclient process search failed.
410	Process search needs calc.structure.

eon.saddle

Min-mode saddle search (dimer / lanczos / davidson / ARTn).

Input	Required	Valid types	Description
`calc`	true	`Data`
`metadata`	false
`parameters`	false	`Dict, NoneType`	INI sections. Main.job is forced to saddle_search.

Output	Required	Valid types	Description
`files`	true	`SinglefileData`	Retrieved sidecars (mode.dat, neb.dat, hessian.dat, ...).
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`results`	true	`Dict`	Parsed results.dat.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`structures`	true	`SinglefileData`	Retrieved .con files keyed by stem (min, saddle, neb, ...).
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`scalars`	false	`Dict`	JobResult-shaped view of the same scalars.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
400	eonclient saddle search failed.
410	Saddle search needs calc.structure.