aiida-nwchem

The official AiiDA plugin for NWChem

status beta

AiiDA >=2.0,<3.0

General information

Install pip install aiida-nwchem

Python import import aiida_nwchem

Latest version 3.0.1

Released 2023-08-22

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Calculations 2 Parsers 1 Workflows 1

CalcJobs and calculation functions aiida.calculations

nwchem.base

Base calculation class for NWChem.

Input	Required	Valid types	Description
`input_file`	true	`SinglefileData`	NWChem input file
`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.
`restart_folder`	false	`RemoteData, FolderData, NoneType`	Remote directory of a completed NWChem calculation to restart from.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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_structure`	false	`StructureData`	The relaxed output structure.
`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	Required output files are missing.
301	The retrieved temporary folder could not be accessed.
302	The retrieved folder did not contain the required stdout output file.
310	The stdout output file could not be read.
312	The stdout output file was incomplete.
313	The stdout contains multiple calculations
340	The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart.
350	The parser raised an unexpected exception.

nwchem.nwchem

Base calculation class for NWChem. Synthesizes NWChem input file from parameter dictionary and StructureData.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Input parameters
`structure`	true	`StructureData`	The input structure, with or without a cell
`add_cell`	false	`Bool`	The input structure, with or without a cell
`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.
`restart_folder`	false	`RemoteData, FolderData, NoneType`	Remote directory of a completed NWChem calculation to restart from.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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_structure`	false	`StructureData`	The relaxed output structure.
`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	Required output files are missing.
301	The retrieved temporary folder could not be accessed.
302	The retrieved folder did not contain the required stdout output file.
310	The stdout output file could not be read.
312	The stdout output file was incomplete.
313	The stdout contains multiple calculations
340	The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart.
350	The parser raised an unexpected exception.

CalcJob parsers aiida.parsers

WorkChains and work functions aiida.workflows

nwchem.base

Workchain to run an NWChem calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`nwchem`	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
`output_parameters`	true	`Dict`
`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_structure`	false	`StructureData`	The relaxed output structure.
`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.
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.