aiida-abinit

The AiiDA plugin for ABINIT.

status beta

AiiDA >=2.0,<3.0

General information

Install pip install aiida-abinit

Documentation No documentation provided by the package author.

Python import import aiida_abinit

Latest version 0.5.0

Released 2023-10-04

All checks passed

Calculations 1 Parsers 1 Workflows 1

CalcJobs and calculation functions aiida.calculations

abinit

class: aiida_abinit.calculations:AbinitCalculation

AiiDA calculation plugin wrapping the abinit executable.

Input	Required	Valid types	Description
`kpoints`	true	`KpointsData`	The k-point mesh or path
`parameters`	true	`Dict`	The ABINIT input parameters.
`pseudos`	true	`Psp8Data, JthXmlData`	The pseudopotentials.
`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_calc_folder`	false	`RemoteData, NoneType`	A remote folder used for restarts.
`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`	Various special settings.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`	Various output quantities.
`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_bands`	false	`BandsData`	Final electronic bands if present.
`output_structure`	false	`StructureData`	Final structure of the calculation if present.
`output_trajectory`	false	`TrajectoryData`	Trajectory of various output quantities over the calculation if present.
`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	Calculation did not produce all expected output files.
101	Calculation did not produce the expected `[prefix]o_GSR.nc` output file.
102	Calculation did not produce the expected `[prefix]o_HIST.nc` output file.
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}
200	The retrieved folder data node could not be accessed.
210	The retrieved folder did not contain the `stdout` output file.
301	The `stdout` output file could not be read.
302	The `stdout` output file could not be parsed.
303	The `abipy` `EventsParser` reports that the runw as not completed.
304	The output file contains one or more error messages.
305	The output file contains one or more warning messages.
312	The output structure could not be parsed.
400	The calculation stopped prematurely because it ran out of walltime.
500	The SCF minimization cycle did not converge.
501	The ionic minimization cycle did not converge.

CalcJob parsers aiida.parsers

WorkChains and work functions aiida.workflows

abinit.base

class: aiida_abinit.workflows.base:AbinitBaseWorkChain

Base Abinit Workchain to perform a DFT calculation. Validates parameters and restart.

Input	Required	Valid types	Description
`abinit`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs 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.
`kpoints`	false	`KpointsData, NoneType`	An explicit k-points mesh or list. Either this or `kpoints_distance` must be provided.
`kpoints_distance`	false	`Float, NoneType`	The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-point mesh will be generated automatically by a calculation function based on the input structure.
`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`	Various output quantities.
`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_bands`	false	`BandsData`	Final electronic bands if present.
`output_structure`	false	`StructureData`	Final structure of the calculation if present.
`output_trajectory`	false	`TrajectoryData`	Trajectory of various output quantities over the calculation if present.
`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.
201	`pseudos` could not be used to get the necessary pseudos.
202	Neither the `kpoints` nor the `kpoints_distance` input was specified.
203	Neither the `options` nor `automatic_parallelization` input was specified.
204	The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`.
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.