aiida-cp2k

The official AiiDA plugin for CP2K.

status stable

AiiDA >=2.0.0,<3.0.0

General information

Install pip install aiida-cp2k

Source code https://github.com/cp2k/aiida-cp2k

Documentation No documentation provided by the package author.

Author(s) The AiiDA team

Python import import aiida_cp2k

Latest version 2.1.1

Released 2025-02-04

Registry checks

All checks passed

Plugins provided

Calculations 1 Parsers 3 Workflows 1

Entry points

CalcJobs and calculation functions aiida.calculations

cp2k

class: aiida_cp2k.calculations:Cp2kCalculation

This is a Cp2kCalculation, subclass of JobCalculation, to prepare input for an ab-initio CP2K calculation. For information on CP2K, refer to: https://www.cp2k.org.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	The input parameters.
`pseudos_upf`	true	`UpfData`	A mapping of `UpfData` nodes onto the kind name to which they should apply.
`basissets`	false		A dictionary of basissets to be used in the calculations: key is the atomic symbol, value is either a single basisset or a list of basissets. If multiple basissets for a single symbol are passed, it is mandatory to specify a KIND section with a BASIS_SET keyword matching the names (or aliases) of the basissets.
`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.
`file`	false	`SinglefileData, StructureData`	Additional input files.
`kpoints`	false	`KpointsData, NoneType`	Input kpoint mesh.
`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_calc_folder`	false	`RemoteData, NoneType`	Working directory of a previously ran calculation to restart from.
`pseudos`	false		A dictionary of pseudopotentials to be used in the calculations: key is the atomic symbol, value is either a single pseudopotential or a list of pseudopotentials. If multiple pseudos for a single symbol are passed, it is mandatory to specify a KIND section with a PSEUDOPOTENTIAL keyword matching the names (or aliases) of the pseudopotentials.
`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 input parameters.
`structure`	false	`StructureData, NoneType`	The main input structure.
`trajectory`	false	`TrajectoryData, NoneType`	Input trajectory for a REFTRAJ simulation.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`	The output dictionary containing results of the calculation.
`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_bands`	false	`BandsData`	Computed electronic band structure.
`output_structure`	false	`StructureData`	The relaxed output structure.
`output_trajectory`	false	`TrajectoryData`	The output trajectory.
`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.
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}
200	The retrieved folder data node could not be accessed.
210	The retrieved folder did not contain the required output file.
301	The output file could not be read.
302	The output file could not be parsed.
303	The output file was incomplete.
304	The output file contains the word "ABORT".
312	The output structure could not be parsed.
321	The coordinates trajectory file could not be read.
323	The forces trajectory file could not be read.
325	The cells trajectory file could not be read.
350	The parser raised an unexpected exception.
400	The calculation stopped prematurely because it ran out of walltime.
450	SCF cycle did not converge for the given threshold.
500	The ionic minimization cycle did not converge for the given thresholds.
501	The maximum number of optimization steps reached.

CalcJob parsers aiida.parsers

cp2k_advanced_parser
aiida_cp2k.parsers:Cp2kAdvancedParser
cp2k_base_parser
aiida_cp2k.parsers:Cp2kBaseParser
cp2k_tools_parser
aiida_cp2k.parsers:Cp2kToolsParser

WorkChains and work functions aiida.workflows

cp2k.base

class: aiida_cp2k.workchains:Cp2kBaseWorkChain

Workchain to run a CP2K calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`cp2k`	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`	The output dictionary containing results of the calculation.
`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`.
`final_input_parameters`	false	`Dict`	The input parameters used for the final calculation.
`output_bands`	false	`BandsData`	Computed electronic band structure.
`output_structure`	false	`StructureData`	The relaxed output structure.
`output_trajectory`	false	`TrajectoryData`	The output trajectory.
`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 failed with an unidentified unrecoverable error.
301	The sub process excepted.
302	The sub process was killed.
310	The calculation failed with a known unrecoverable error.
400	The calculation didn't produce any data to restart from.
401	The maximum number of iterations was exceeded.
402	The process failed for an unknown reason, twice in a row.