aiida-ase

The official AiiDA plugin for ASE.

status beta

AiiDA >=2.0,<3.0

General information

Install pip install aiida-ase

Python import import aiida_ase

Latest version 3.0.0

Released 2023-10-04

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Calculations 1 Parsers 2 Workflows 1

CalcJobs and calculation functions aiida.calculations

ase.ase

class: aiida_ase.calculations.ase:AseCalculation

`CalcJob` implementation that can be used to wrap around the ASE calculators.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Input parameters for the namelists.
`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.
`kpoints`	false	`KpointsData, NoneType`	The k-points to use for the calculation.
`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 settings that control the plugin.

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`.
`array`	false	`ArrayData`
`parameters`	false	`Dict`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`structure`	false	`StructureData`
`trajectory`	false	`TrajectoryData`

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}
300	One of the expected output files was missing.
301	The log file from the DFT code was not written out.
302	Relaxation did not complete.
303	SCF Failed.
305	Cannot identify what went wrong.
306	gpaw could not find the PAW potentials.
307	Attribute Error found in the stderr file.
308	Fermi level is infinite.
400	The calculation ran out of walltime.

CalcJob parsers aiida.parsers

WorkChains and work functions aiida.workflows

ase.gpaw.base

class: aiida_ase.workflows.base:GpawBaseWorkChain

Workchain to run a GPAW calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`gpaw`	true	`Data`
`structure`	true	`StructureData`	The input structure.
`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`	k-points to use for the calculation.
`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
`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`.
`array`	false	`ArrayData`
`parameters`	false	`Dict`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.
`structure`	false	`StructureData`
`trajectory`	false	`TrajectoryData`

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.