aiida-hubbard

AiiDA plugin for the first-principles calculation of Hubbard parameters.

status stable

AiiDA >=2.3,<2.6 || >2.6,<3.0

General information

Install pip install aiida-hubbard

Source code https://github.com/aiidateam/aiida-hubbard

Documentation No documentation provided by the package author.

Contact Lorenzo Bastonero <[email protected]>"Sebastiaan P. Huber" <[email protected]>

Python import import aiida_hubbard

Latest version 0.6.0

Released 2026-07-21

Registry checks

W009: Prefix 'quantumespresso.hp' does not follow naming convention.

Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 1 Parsers 1 Workflows 5 Console scripts 1

Entry points

CalcJobs and calculation functions aiida.calculations

quantumespresso.hp

`CalcJob` implementation for the hp.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	The input parameters for the namelists.
`parent_hp`	true	`FolderData`
`parent_scf`	true	`RemoteData`
`qpoints`	true	`KpointsData`	The q-point grid on which to perform the perturbative calculation.
`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.
`hubbard_structure`	false	`HubbardStructureData, NoneType`
`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.
`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.
`settings`	false	`Dict, NoneType`	Optional node for special settings.

Output	Required	Valid types	Description
`parameters`	true	`Dict`
`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`.
`hubbard`	false	`Dict`	Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file.
`hubbard_chi`	false	`ArrayData`
`hubbard_matrices`	false	`ArrayData`
`hubbard_structure`	false	`HubbardStructureData`	``HubbardStructureData`` containing the new Hubbard parameters.
`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.
11	The process did not register a required 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}
200	The retrieved folder data node could not be accessed.
210	The retrieved folder did not contain the required stdout output file.
211	The retrieved folder did not contain the required hubbard output file.
212	The retrieved folder did not contain the required hubbard chi output file.
300	Problems with one or more output files.
310	The stdout output file could not be read.
311	The stdout output file could not be parsed.
312	The stdout output file was incomplete.
313	The `HUBBARD.dat` could not be parsed.
350	The namelist in the input file contained invalid syntax and could not be parsed.
360	One of the required perturbation inputs files was not found.
365	The atomic positions were not sorted with Hubbard sites first.
366	The code failed due to Fermi shift, probably due to low energy cutoff or due to an incorrect treatment of an insulating state (i.e. no smearing shoudl be used).
400	The calculation stopped prematurely because it ran out of walltime.
410	The electronic minimization cycle did not reach self-consistency.
462	The code failed during the cholesky factorization.
464	The S matrix was found to be not positive definite.
490	The code failed to reconstruct the full chi matrix as some chi matrices were missing
495	The code failed due an incompatible FFT grid.
600	The linear response calculation returned diverging parameters.

CalcJob parsers aiida.parsers

quantumespresso.hp
aiida_hubbard.parsers.hp:HpParser

WorkChains and work functions aiida.workflows

quantumespresso.hp.base

Workchain to run a Quantum ESPRESSO hp.x calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`hp`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation will be cleaned at the end of execution.
`handler_overrides`	false	`Dict, NoneType`	Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration.
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`only_initialization`	false	`Bool`
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.

Output	Required	Valid types	Description
`parameters`	true	`Dict`
`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`.
`hubbard`	false	`Dict`	Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file.
`hubbard_chi`	false	`ArrayData`
`hubbard_matrices`	false	`ArrayData`
`hubbard_structure`	false	`HubbardStructureData`	``HubbardStructureData`` containing the new Hubbard parameters.
`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.
11	The process did not register a required output.
300	The calculation failed with an unrecoverable error.
301	The sub process excepted.
302	The sub process was killed.
401	The maximum number of iterations was exceeded.
402	The process failed with an unhandled failure.

quantumespresso.hp.hubbard

Workchain computing the self-consistent Hubbard parameters of a structure. It iteratively relaxes the structure (optional) with the ``PwRelaxWorkChain`` and computes the Hubbard parameters through the ``HpWorkChain``, using the remote folder of an scf performed via the ``PwBaseWorkChain``, until the Hubbard values are converged within certain tolerance(s). The procedure in each step of the convergence cycle is slightly different depending on the electronic and magnetic properties of the system. Each cycle will roughly consist of three steps: * Relaxing the structure at the current Hubbard values (optional). * One or two DFT calculations depending whether the system is metallic or insulating, respectively. * A DFPT calculation of the Hubbard parameters, perturbing the ground-state of the last DFT run. The possible options for the set of DFT SCF calculations that have to be run in the second step look are: * Metals: - SCF with smearing. * Insulators - SCF with smearing. - SCF with fixed occupations; if magnetic, total magnetization and number of bands are fixed to the values found from the previous SCF calculation. When convergence is achieved a node will be returned containing the final converged :class:`~aiida_quantumespresso.data.hubbard_structure.HubbardStructureData`.

Input	Required	Valid types	Description
`hubbard`	true	`Data`
`hubbard_structure`	true	`HubbardStructureData`	The HubbardStructureData containing the initialized parameters for triggering the Hubbard atoms which the `hp.x` code will perturbe.
`scf`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation will be cleaned at the end of execution.
`max_iterations`	false	`Int`	Maximum number of iterations of the (relax-)scf-hp cycle.
`meta_convergence`	false	`Bool`	Whether performing the self-consistent cycle. If False, it will stop at the first iteration.
`metadata`	false
`radial_analysis`	false	`Dict, NoneType`	If specified, it performs a nearest neighbour analysis and feed the radius to hp.x
`relax`	false	`Data`	Inputs for the `PwRelaxWorkChain` that, when defined, will iteratively relax the structure.
`relax_frequency`	false	`Int, NoneType`	Integer value referring to the number of iterations to wait before performing the `relax` step.
`skip_relax_iterations`	false	`Int, NoneType`	The number of iterations for skipping the `relax` step without performing check on parameters convergence.
`tolerance_intersite`	false	`Float`	Tolerance value for self-consistent DFT+U+V calculation. It refers to the only off-diagonal elements V.
`tolerance_onsite`	false	`Float`	Tolerance value for self-consistent calculation of Hubbard U. In case of DFT+U+V calculation, it refers to the diagonal elements (i.e. on-site).

Output	Required	Valid types	Description
`hubbard_structure`	false	`HubbardStructureData`	The Hubbard structure containing the structure and associated Hubbard parameters.

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.
330	Failed to determine the correct pseudo potential after the structure changed its kind names.
340	Failed to determine the kind names during the relabelling.
401	The reconnaissance PwBaseWorkChain sub process failed
402	The PwRelaxWorkChain sub process failed in iteration {iteration}
403	The scf PwBaseWorkChain sub process failed in iteration {iteration}
404	The HpWorkChain sub process failed in iteration {iteration}
405	The scf PwBaseWorkChain sub process in iteration {iteration}returned a non integer total magnetization (threshold exceeded).
601	The Hubbard parameters did not converge at the last iteration #{iteration}

quantumespresso.hp.main

Work chain to run a Quantum ESPRESSO hp.x calculation. If the `parallelize_atoms` input is set to `True`, the calculation will be parallelized over the Hubbard atoms by running the `HpParallelizeAtomsWorkChain`. When parallelizing over atoms, if the `parallelize_qpoints` is `True`, each `HpParallelizeAtomsWorkChain` will be parallelized over its perturbations (q points) running the `HpParallelizeQpointsWorkChain`. Otherwise a single `HpBaseWorkChain` will be launched that will compute every Hubbard atom, and every q point in serial. .. important:: q point parallelization is only possible when parallelization over atoms is performed.

Input	Required	Valid types	Description
`hp`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation will be cleaned at the end of execution.
`handler_overrides`	false	`Dict, NoneType`	Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration.
`max_concurrent_base_workchains`	false	`Int, NoneType`
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`parallelize_atoms`	false	`Bool`
`parallelize_qpoints`	false	`Bool`
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.
`qpoints`	false	`KpointsData, NoneType`	An explicit q-points list or mesh. Either this or `qpoints_distance` has to be provided.
`qpoints_distance`	false	`Float, NoneType`	The minimum desired distance in 1/Å between q-points in reciprocal space. The explicit q-points will be generated automatically by a calculation function based on the input structure.
`qpoints_force_parity`	false	`Bool, NoneType`	Optional input when constructing the q-points based on a desired `qpoints_distance`. Setting this to `True` will force the q-point mesh to have an even number of points along each lattice vector except for any non-periodic directions.

Output	Required	Valid types	Description
`parameters`	true	`Dict`
`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`.
`hubbard`	false	`Dict`	Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file.
`hubbard_chi`	false	`ArrayData`
`hubbard_matrices`	false	`ArrayData`
`hubbard_structure`	false	`HubbardStructureData`	``HubbardStructureData`` containing the new Hubbard parameters.
`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.
11	The process did not register a required output.
200	Neither the `qpoints` nor the `qpoints_distance`, or the `hp.hubbard_structure` input were specified.
300	A child work chain failed.

quantumespresso.hp.parallelize_atoms

class: aiida_hubbard.workflows.hp.parallelize_atoms:HpParallelizeAtomsWorkChain

Work chain to launch a Quantum Espresso hp.x calculation parallelizing over the Hubbard atoms.

Input	Required	Valid types	Description
`hp`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation will be cleaned at the end of execution.
`handler_overrides`	false	`Dict, NoneType`	Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration.
`init_walltime`	false	`int`	The walltime of the initialization `HpBaseWorkChain` in seconds (default: 3600).
`max_concurrent_base_workchains`	false	`Int, NoneType`
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`parallelize_qpoints`	false	`Bool`
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.

Output	Required	Valid types	Description
`parameters`	true	`Dict`
`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`.
`hubbard`	false	`Dict`	Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file.
`hubbard_chi`	false	`ArrayData`
`hubbard_matrices`	false	`ArrayData`
`hubbard_structure`	false	`HubbardStructureData`	``HubbardStructureData`` containing the new Hubbard parameters.
`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.
11	The process did not register a required output.
300	A child work chain failed.
301	The child work chain failed.
302	The child work chain failed.

quantumespresso.hp.parallelize_qpoints

class: aiida_hubbard.workflows.hp.parallelize_qpoints:HpParallelizeQpointsWorkChain

Work chain to launch a Quantum Espresso hp.x calculation parallelizing over the q points on a single Hubbard atom.

Input	Required	Valid types	Description
`hp`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation will be cleaned at the end of execution.
`handler_overrides`	false	`Dict, NoneType`	Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the ``enabled`` and ``priority`` key, which can be used to toggle the values set on the original process handler declaration.
`init_walltime`	false	`int`	The walltime of the initialization `HpBaseWorkChain` in seconds (default: 3600).
`max_concurrent_base_workchains`	false	`Int, NoneType`
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.

Output	Required	Valid types	Description
`parameters`	true	`Dict`
`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`.
`hubbard`	false	`Dict`	Parsed Hubbard parameters from the ``Hubbard_parameters.dat`` file.
`hubbard_chi`	false	`ArrayData`
`hubbard_matrices`	false	`ArrayData`
`hubbard_structure`	false	`HubbardStructureData`	``HubbardStructureData`` containing the new Hubbard parameters.
`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.
11	The process did not register a required output.
300	A child work chain failed.
301	The child work chain failed.
302	The child work chain failed.

Console scripts console_scripts

aiida-hubbard
aiida_hubbard.cli:cmd_root