aiida-inq

The official AiiDA plugin for INQ.

status beta

AiiDA >=2.0,<3.0

General information

Install pip install aiida-inq

Source code https://github.com/LLNL/aiida-inq

Documentation No documentation provided by the package author.

Contact Nathan Keilbart <keilbart1@llnl.gov>

Python import import aiida_inq

Latest version 0.1.0

Released 2024-10-08

Registry checks

All checks passed

Plugins provided

Calculations 2 Parsers 1 Workflows 3

Entry points

CalcJobs and calculation functions aiida.calculations

inq.create_kpoints_from_distance

class: aiida_inq.calculations.functions.create_kpoints_from_distance:create_kpoints_from_distance

Generate a kpoint mesh for a given structure. :param structure: StructureData to which the mesh will be applied. :param kspacing: Spacing between kpoints in reciprocal space. :returns: KpointsData object with mesh.

Input	Required	Valid types	Description
`kspacing`	true	`Data`	Spacing between kpoints in reciprocal space.
`structure`	true	`Data`	StructureData to which the mesh will be applied.
`metadata`	false

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.

inq.inq

Base calculation class for the INQ code.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Input parameters for the input file.
`structure`	true	`StructureData`	The input structure.
`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.
`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.
`parent_folder`	false	`RemoteData, NoneType`	Optional working directory of a previous calculation to restart from.
`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 parameters to affect the way the calculation job is performed.

Output	Required	Valid types	Description
`output_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`.
`output_structure`	false	`StructureData`	The relaxed output structure.
`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.
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}
201	At minimum the energy cutoff must be specified.
202	No run type was specified in the input parameters.
203	Input parameter was not specified for this result.

CalcJob parsers aiida.parsers

inq.inq
aiida_inq.parsers.inq:InqParser

WorkChains and work functions aiida.workflows

inq.base

Workchain to run an Inq calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`inq`	true	`Data`
`structure`	true	`StructureData`	The input structure.
`clean_workdir`	false	`Bool`	Whether to clean all related work folders.
`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.
`kpoints`	false	`KpointsData, NoneType`	Kpoint grid.
`kpoints_spacing`	false	`Float, NoneType`	The spacing between kpoints in reciprocal space.
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false

Output	Required	Valid types	Description
`output_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`.
`output_structure`	false	`StructureData`	The relaxed output structure.
`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.
301	The sub process excepted.
302	The sub process was killed.
401	The maximum number of iterations was exceeded.
402	The process failed for an unknown reason, twice in a row.

inq.convergence

Workchain to run convergence tests using the Inq calculator.

Input	Required	Valid types	Description
`clean_workdir`	true	`Bool`	If `True`, work directories of all called calculations will be cleaned at the end of the workflow.
`conv`	true	`Data`	Inputs for the INQ Base Workchain.
`structure`	true	`StructureData`	The starting structure
`energy_delta`	false	`Float, NoneType`	The value used to check if the total energy has converged. Since the parser returns values in eV, make sure to scale the value accordingly.
`energy_start`	false	`Int, NoneType`	If provided, will use this energy cutoff as a starting point. Otherwise, the suggested energy cutoffs will be used from the pseudos.yaml protocol file. Units are considered to be Ha.
`energy_step`	false	`Int, NoneType`	Default value for increasing the energy cutoff value. Units considered to be in Ha.
`kspacing_start`	false	`Float, NoneType`	Starting kspacing value for convergence testing.
`kspacing_step`	false	`Float, NoneType`	Step value for reducing kspacing value.
`max_iter`	false	`Int, NoneType`	Maximum number of iterations to perform for both energy and kspacing calculations.
`metadata`	false

Output	Required	Valid types	Description
`output_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`.
`suggested`	true	`Dict`	Suggested values for energy cutoff and kspacing.
`output_structure`	false	`StructureData`	The relaxed output structure.
`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.
401	An INQ calculation failed.
402	Reached the maximum number of iterations for the workchain.

inq.tddft

Workchain to run convergence tests using the Inq calculator.

Input	Required	Valid types	Description
`clean_workdir`	true	`Bool`	If `True`, work directories of all called calculations will be cleaned at the end of the workflow.
`gs`	true	`Data`	Inputs for the Ground State calculation.
`structure`	true	`StructureData`	The starting structure.
`tddft`	true	`Data`	Inputs for the TDDFT calculation.
`metadata`	false

Output	Required	Valid types	Description
`output_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`.
`output_structure`	false	`StructureData`	The relaxed output structure.
`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.
401	An INQ calculation failed.