aiida-bigdft

Translation layer for AiiDA-PyBigDFT

status beta

AiiDA >=1.6.3,<3

General information

Install pip install aiida-bigdft

Documentation No documentation provided by the package author.

Python import import aiida_bigdft

Latest version 0.3.0

Released 2024-01-10

W005: Development status in classifiers (alpha) does not match development_status in metadata (beta)

W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.

Click any code (W001, E001…) to jump to troubleshooting instructions .

Calculations 1 Parsers 1 Data 3 Workflows 2 Other 1

CalcJobs and calculation functions aiida.calculations

bigdft

class: aiida_bigdft.calculations:BigDFTCalculation

AiiDA plugin wrapping a BigDFT calculation requires a valid BigDFT install and a copy of `bigdft.py` on the target machine.

Input	Required	Valid types	Description
`structure`	true	`StructureData`	Input structure (AiiDA format)
`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.
`extra_files_recv`	false	`List`	Extra files to retrieve from calculation
`extra_files_send`	false	`List`	Extra files to send with 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.
`parameters`	false	`BigDFTParameters`	BigDFT Inputfile parameters, as Dict
`params_fname`	false	`Str`	Name override for parameters file
`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.
`structure_fname`	false	`Str`	Name override for structure file

Output	Required	Valid types	Description
`energy`	true	`Float`	Final energy estimate taken from logfile
`logfile`	true	`BigDFTLogfile`	BigDFT calculation Logfile
`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`.
`timefile`	true	`BigDFTFile`	BigDFT calculation time log
`ttotal`	true	`Float`	Estimated total run time (excluding queue)
`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.
100	Calculation did not produce all expected output files.
101	Calculation did not produce all expected output files.
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}
400	Calculation did not finish because of a walltime issue.
401	Calculation did not finish because of memory limit

verdi data commands aiida.cmdline.data

Data node types aiida.data

CalcJob parsers aiida.parsers

WorkChains and work functions aiida.workflows

bigdft

class: aiida_bigdft.workflows.base:BigDFTBaseWorkChain

Base workchain for running a BigDFT Calculation

Input	Required	Valid types	Description
`BigDFT`	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.
`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
`energy`	true	`Float`	Final energy estimate taken from logfile
`logfile`	true	`BigDFTLogfile`	BigDFT calculation Logfile
`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`.
`timefile`	true	`BigDFTFile`	BigDFT calculation time log
`ttotal`	true	`Float`	Estimated total run time (excluding queue)
`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.
300	The calculation encountered an unrecoverable error
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.