aiida-fhiaims

An AiiDA plugin for FHI-aims code

status alpha

AiiDA >=2.0,<3

General information

Install pip install git+https://gitlab.com/FHI-aims-club/utilities/aiida-fhiaims

Documentation No documentation provided by the package author.

Author(s) Andrey Sobolev

Python import import aiida_fhiaims

All checks passed

Calculations 1 Parsers 2 Data 2 Other 2

verdi data commands aiida.cmdline.data

Data node types aiida.data

Group types aiida.groups

CalcJobs and calculation functions aiida.calculations

fhiaims

class: aiida_fhiaims.calculations:AimsCalculation

AiiDA calculation plugin wrapping the aims.x executable.

Input	Required	Valid types	Description
`parameters`	true	`AimsParameters`	FHI-aims parameters dictionary
`structure`	true	`StructureData`	Atomic structure to be calculated
`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.
`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.

Output	Required	Valid types	Description
`fhiaims`	true
`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`.
`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}
300	Calculation did not produce all expected output files.

CalcJob parsers aiida.parsers