aiida-pythonjob

Run Python functions on a remote computer.

status alpha

AiiDA >=2.7.1,<3

General information

Install pip install aiida-pythonjob

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

Documentation No documentation provided by the package author.

Contact Xing Wang <[email protected]>

Python import import aiida_pythonjob

Latest version 0.5.2

Released 2026-03-01

Registry checks

All checks passed

Plugins provided

Calculations 1 Parsers 1 Data 5

Entry points

CalcJobs and calculation functions aiida.calculations

pythonjob.pythonjob

class: aiida_pythonjob.calculations.pythonjob:PythonJob

CalcJob to run a Python function on a remote computer. Supports two modes: 1) Loading a pickled function object (``function_data.pickled_function``). 2) Embedding raw source code for the function (``function_data.source_code``).

Input	Required	Valid types	Description
`function_data`	true
`additional_retrieve_list`	false	`List, NoneType`	Additional filenames to retrieve from the remote working directory
`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.
`copy_files`	false	`RemoteData`	The folder/files to copy from the remote computer
`function_inputs`	false	`Data`
`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, FolderData, SinglefileData, NoneType`	Use a local or remote folder as parent folder (for restarts and similar)
`parent_folder_name`	false	`Str, NoneType`	Default name of the subfolder to create in the working directory where the files from parent_folder are placed.
`parent_output_folder`	false	`Str, NoneType`	Name of the subfolder inside 'parent_folder' from which to copy files
`process_label`	false	`Str, NoneType`
`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.
`upload_files`	false	`FolderData, SinglefileData`	The folder/files to upload

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`.
`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.
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}
160	{message}
310	The output file could not be read.
320	Failed to deserialize inputs. {exception} {traceback}
321	The output file contains invalid output.
322	The number of results does not match the number of outputs.
323	Importing cloudpickle failed. {exception} {traceback}
324	Failed to unpickle inputs. {exception} {traceback}
325	Failed to unpickle user function. {exception} {traceback}
326	Function execution failed. {exception} {traceback}
327	Failed to pickle results. {exception} {traceback}
328	The script failed for an unknown reason. {exception} {traceback}
329	Trying to run with MPI support, but importing mpi4py failed. {exception} {traceback}

Data node types aiida.data

pythonjob.ase.atoms.Atoms
aiida_pythonjob.data.atoms:AtomsData
pythonjob.builtins.NoneType
aiida_pythonjob.data.common_data:NoneData
pythonjob.builtins.function
aiida_pythonjob.data.common_data:FunctionData
pythonjob.datetime.datetime
aiida_pythonjob.data.common_data:DateTimeData
pythonjob.jsonable_data
aiida_pythonjob.data.jsonable_data:JsonableData

CalcJob parsers aiida.parsers

pythonjob.pythonjob
aiida_pythonjob.parsers.pythonjob:PythonJobParser