aiida-ddec

AiiDA plugin for DDEC code

status stable

AiiDA ~=2.3

General information

Install pip install git+https://github.com/yakutovicha/aiida-ddec

Documentation No documentation provided by the package author.

Author(s) Aliaksandr Yakutovich

Python import import aiida_ddec

All checks passed

Calculations 1 Parsers 1 Workflows 1

CalcJobs and calculation functions aiida.calculations

ddec

class: aiida_ddec.calculations:DdecCalculation

AiiDA plugin for the ddec code that performs density derived electrostatic and chemical atomic population analysis.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Input parameters such as net charge, protocol, atomic densities path, ...
`charge_density_folder`	false	`RemoteData, NoneType`	Use a remote folder (for restarts and similar)
`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
`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`.
`structure_ddec`	true	`CifData`	structure with DDEC charges
`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 retrieved folder data node could not be accessed.
101	The retrieved folder does not contain an output file.
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}

CalcJob parsers aiida.parsers

WorkChains and work functions aiida.workflows

ddec.cp2k_ddec

class: aiida_ddec.workchains:Cp2kDdecWorkChain

A workchain that computes DDEC charges after a single-point DFT calculation using Cp2kBaseWorkChain

Input	Required	Valid types
`cp2k_base`	true	`Data`
`ddec`	true	`Data`
`metadata`	false

Output	Required	Valid types	Description
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`structure_ddec`	true	`CifData`	structure with DDEC charges

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.
903	Error while parsing CP2K output
904	Error while parsing DDEC output