aiida-wannier90

AiiDA Plugin for the Wannier90 code

status stable

AiiDA >=2.0,<3

General information

Install pip install aiida-wannier90

Source code https://github.com/aiidateam/aiida-wannier90

Documentation https://aiida-wannier90.readthedocs.io/

Author(s) Junfeng Qiao, Dominik Gresch, Antimo Marrazzo, Daniel Marchand, Giovanni Pizzi, Norma Rivano, The AiiDA team

Python import import aiida_wannier90

Latest version 2.2.0

Released 2024-05-10

Registry checks

W008: Unable to reach documentation URL: https://aiida-wannier90.readthedocs.io/

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

Plugins provided

Calculations 2 Parsers 2 Workflows 1

Entry points

CalcJobs and calculation functions aiida.calculations

wannier90.postw90

Plugin for Wannier90. Wannier90 is a code for computing maximally-localized Wannier functions. See http://www.wannier.org/ for more details.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Input parameters for the Wannier90 code
`parent_folder`	true	`RemoteData`	Get input files (``.amn``, ``.mmn``, ...) from a class ``RemoteData`` possibly stored in a remote computer.
`structure`	true	`StructureData`	input crystal structure
`bands_kpoints`	false	`KpointsData, NoneType`	A list of k-points along a path to be used for bands interpolation; it should contain `labels`. Specify either this or `kpoint_path`.
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
`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.
`kpoint_path`	false	`Dict, NoneType`	Description of the k-points path to be used for bands interpolation; it should contain two properties: a list ``path`` of length-2 tuples with the labels of the endpoints of the path; and a dictionary ``point_coords`` giving the scaled coordinates for each high-symmetry endpoint.
`kpoints`	false	`KpointsData, NoneType`	k-point mesh used in the NSCF 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.
`projections`	false	`OrbitalData, Dict, List, NoneType`	Starting projections for the Wannierisation procedure.
`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`	Additional settings to manage the Wannier90 calculation.

Output	Required	Valid types	Description
`boltzwann`	true
`output_parameters`	true	`Dict`	The ``output_parameters`` output node of the successful 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`.
`interpolated_bands`	false	`BandsData`	The interpolated band structure by Wannier90 (if any).
`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 stdout output file.
300	A Wannier90 error file (.werr) has been found.
400	The string "Exiting..." has been found in the Wannier90 output (some partial output might have been parsed).
401	An error related to bvectors has been found in the Wannier90 output.
402	Energy window contains fewer states than number of target WFs.
403	Error plotting Wanier functions in cube format.
404	The stdout output file was incomplete probably because the calculation got interrupted.
405	Some output files were missing probably because the calculation got interrupted.
406	The retrieved temporary folder could not be accessed.

wannier90.wannier90

Plugin for Wannier90. Wannier90 is a code for computing maximally-localized Wannier functions. See http://www.wannier.org/ for more details.

Input	Required	Valid types	Description
`kpoints`	true	`KpointsData`	k-point mesh used in the NSCF calculation.
`parameters`	true	`Dict`	Input parameters for the Wannier90 code
`structure`	true	`StructureData`	input crystal structure
`bands_kpoints`	false	`KpointsData, NoneType`	A list of k-points along a path to be used for bands interpolation; it should contain `labels`. Specify either this or `kpoint_path`.
`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.
`kpoint_path`	false	`Dict, NoneType`	Description of the k-points path to be used for bands interpolation; it should contain two properties: a list ``path`` of length-2 tuples with the labels of the endpoints of the path; and a dictionary ``point_coords`` giving the scaled coordinates for each high-symmetry endpoint.
`local_input_folder`	false	`FolderData, NoneType`	Get input files (``.amn``, ``.mmn``, ...) from a class ``FolderData`` stored in the AiiDA repository.
`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.
`projections`	false	`OrbitalData, Dict, List, NoneType`	Starting projections for the Wannierisation procedure.
`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.
`remote_input_folder`	false	`RemoteData, NoneType`	Get input files (``.amn``, ``.mmn``, ...) from a class ``RemoteData`` possibly stored in a remote computer.
`settings`	false	`Dict, NoneType`	Additional settings to manage the Wannier90 calculation.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`	The ``output_parameters`` output node of the successful 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`.
`interpolated_bands`	false	`BandsData`	The interpolated band structure by Wannier90 (if any).
`nnkp_file`	false	`SinglefileData`	The ``.nnkp`` file, produced only in -pp (postproc) mode.
`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 stdout output file.
300	A Wannier90 error file (.werr) has been found.
400	The string "Exiting..." has been found in the Wannier90 output (some partial output might have been parsed).
401	An error related to bvectors has been found in the Wannier90 output.
402	Energy window contains fewer states than number of target WFs.
403	Error plotting Wanier functions in cube format.
404	The stdout output file was incomplete probably because the calculation got interrupted.

CalcJob parsers aiida.parsers

wannier90.postw90
aiida_wannier90.parsers:Postw90Parser
wannier90.wannier90
aiida_wannier90.parsers:Wannier90Parser

WorkChains and work functions aiida.workflows

wannier90.minimal

Workchain to run a full stack of Quantum ESPRESSO + Wannier90 for GaAs. Note that this is mostly to be used as an example, as there is no error checking and runs directly Quantum ESPRESSO calculations rather than the base workflows.

Input	Required	Valid types	Description
`kpoint_path`	true	`Dict`	The kpoints path for the NSCF run and Wannierisation.
`kpoints_nscf`	true	`KpointsData`	The kpoints for the NSCF run and Wannierisation.
`kpoints_scf`	true	`KpointsData`	The kpoints for the SCF run.
`projections`	true	`OrbitalData`	The projections for the Wannierisation.
`pseudo_family`	true	`Str`	The name of a pseudopotential family to use.
`pw2wannier90_code`	true	`Code`	The `pw2wannier90.x` code to use for the `Pw2Wannier90Calculation`s.
`pw_code`	true	`Code`	The `pw.x` code to use for the `PwCalculation`s.
`structure`	true	`StructureData`	The input structure.
`wannier_code`	true	`Code`	The `wannier90.x` code to use for the `Wannier90Calculation`s.
`max_wallclock_seconds`	false	`Int, NoneType`	Maximum wallclock time in seconds
`metadata`	false
`num_machines`	false	`Int, NoneType`	The number of machines (nodes) to use

Output	Required	Valid types
`matrices_folder`	true	`FolderData`
`nnkp_file`	true	`SinglefileData`
`nscf_output`	true	`Dict`
`p2wannier_output`	true	`Dict`
`pw2wan_remote_folder`	true	`RemoteData`
`scf_output`	true	`Dict`
`wannier_bands`	true	`BandsData`

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.