aiida-dftbplus

AiiDA plugin for DFTB+ calculations

status alpha

AiiDA >=2.5,<3

General information

Install pip install aiida-dftbplus

Source code https://github.com/Quantum-ARISE-Acad/aiida-dftbplus

Documentation https://aiida-dftbplus.readthedocs.io/

Python import import aiida_dftbplus

Latest version 0.1.2

Released 2026-08-15

Registry checks

All checks passed

Plugins provided

Calculations 1 Parsers 1 Data 1 Other 1

Entry points

CalcJobs and calculation functions aiida.calculations

dftbplus

class: aiida_dftbplus.calculations:DftbPlusCalculation

AiiDA calculation plugin wrapping the DFTB+ executable. Runs one DFTB+ calculation and retrieves all of its output files. The calculation is a single shot: it does not restart, retry, or repair anything. Building recovery on top of it is the job of a ``WorkChain``. The DFTB+ input can be given in either of two forms, and exactly one of them is required: ``parameters`` A nested dictionary mirroring the HSD block structure, serialised by :meth:`_dict_to_hsd`. Preferred, because every setting stays queryable in the database. ``dftb_input`` A ready-made ``dftb_in.hsd`` file, copied verbatim. Useful for inputs produced by another tool. Examples -------- Submit a single-point calculation with the Slater-Koster files already present on the target machine:: from aiida import engine, orm from aiida.plugins import CalculationFactory parameters = orm.Dict({ 'Geometry': {'GenFormat': {'_raw': open('geometry.gen').read()}}, 'Hamiltonian': {'DFTB': {'SCC': True, 'MaxSCCIterations': 100}}, 'Analysis': {'CalculateForces': True}, }) node = engine.submit( CalculationFactory('dftbplus'), code=orm.load_code('dftb+@localhost'), parameters=parameters, use_remote_skf_path=orm.Bool(True), ) See Also -------- aiida_dftbplus.parsers.DftbPlusParser : parses what this class retrieves.

Input	Required	Valid types	Description
`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.
`dftb_input`	false	`SinglefileData, NoneType`	A ready-made dftb_in.hsd file, copied verbatim. Used instead of 'parameters'. Exactly one of the two is required.
`fix_output_prefix`	false	`Bool`	If True, rewrite OutputPrefix = './' to OutputPrefix = 'geom.out'.
`mat_files`	false	`FolderData, NoneType`	FolderData containing all other files the run needs (geometry.gen, charges.bin, ...). Only set it when such files actually exist — an empty FolderData causes transport errors.
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`parameters`	false	`Dict, NoneType`	Structured DFTB+ input as a nested dict mirroring the HSD block structure. When present, dftb_in.hsd is generated from it via _dict_to_hsd(), so every setting is queryable in the database.
`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.
`skf_files`	false	`FolderData, NoneType`	FolderData containing the Slater-Koster parameter files (.skf). Stored once in the database and reused across calculations. Omit when use_remote_skf_path is True.
`structure`	false	`Dict, NoneType`	Metadata dictionary kept for provenance. Recommended keys: formula (str), source_dir (str). Not used by DFTB+ itself.
`use_remote_skf_path`	false	`Bool`	If True, keep the absolute SKF path already written in the HSD and upload no SKF file — the remote machine must hold them at that path. Avoids shipping thousands of files with every job.

Output	Required	Valid types	Description
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`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`.
`output_parameters`	false	`Dict`	Scalars parsed from detailed.out: total_energy_H, total_energy_eV, fermi_energy_eV, scc_converged, n_scc_iterations, forces_eV_Ang and max_force_eV_Ang.
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

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.
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	dftb.out or detailed.out was not retrieved from the remote.
310	DFTB+ reported a fatal ERROR in dftb.out.
320	SCC self-consistency cycle did not converge.
330	Geometry relaxation did not converge within MaxSteps.

verdi data commands aiida.cmdline.data

dftbplus
aiida_dftbplus.cli:data_cli

Data node types aiida.data

dftbplus
aiida_dftbplus.data:DftbParameters

CalcJob parsers aiida.parsers

dftbplus
aiida_dftbplus.parsers:DftbPlusParser