aiida-wannierjl

AiiDA plugin wrapping Wannier.jl to manipulate Wannier functions from within AiiDA workflows

status alpha

AiiDA >=2.7.1,<3

General information

Install pip install aiida-wannierjl

Source code https://github.com/elinscott/aiida-wannierjl

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

Contact Edward Linscott <[email protected]>

Python import import aiida_wannierjl

Latest version 0.1.0

Released 2026-08-26

Registry checks

All checks passed

Plugins provided

Calculations 3 Parsers 3

Entry points

CalcJobs and calculation functions aiida.calculations

wannierjl.check_neighbors

class: aiida_wannierjl.calculations.check_neighbors:CheckNeighborsCalculation

Check whether the default b-vectors contain the six cubic nearest neighbours. Wraps ``read_w90_with_chk`` + ``Wannier.has_cubic_neighbors``. Requires the full Wannier90 set: ``.win`` (explicit), ``.chk`` (via ``chk_file`` or the ``wannier90`` parent folder) and ``.amn``/``.mmn``/``.eig`` (via the matching ``*_file`` port or the ``pw2wannier90`` parent folder).

Input	Required	Valid types	Description
`win_file`	true	`SinglefileData`	The Wannier90 ``.win`` input file (always provided explicitly).
`amn_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.amn`` file (alternative to a ``parent_folders`` source).
`chk_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.chk`` file (alternative to a ``parent_folders`` source).
`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.
`eig_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.eig`` file (alternative to a ``parent_folders`` source).
`metadata`	false
`mmn_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.mmn`` file (alternative to a ``parent_folders`` source).
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`parent_folders`	false		Remote folders of preceding calculations from which Wannier90 files are symlinked.
`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
`has_cubic_neighbors`	true	`Bool`	Whether the default b-vectors contain the six cubic nearest neighbours.
`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`.
`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}
160	{message}
300	One or more expected output files are missing from the retrieved folder.
301	The driver did not produce the results file `results.json`.
310	The Julia driver script failed (see `julia.out`).
320	The results file `results.json` is not valid or is missing expected keys.

wannierjl.generate_neighbors

class: aiida_wannierjl.calculations.generate_neighbors:GenerateNeighborsCalculation

Generate a ``cubic.nnkp`` file with the six cubic nearest-neighbour b-vectors. Wraps ``Wannier.write_nnkp_cubic``. Only the ``.win`` file is required.

Input	Required	Valid types	Description
`win_file`	true	`SinglefileData`	The Wannier90 ``.win`` input file (always provided explicitly).
`amn_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.amn`` file (alternative to a ``parent_folders`` source).
`chk_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.chk`` file (alternative to a ``parent_folders`` source).
`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.
`eig_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.eig`` file (alternative to a ``parent_folders`` source).
`metadata`	false
`mmn_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.mmn`` file (alternative to a ``parent_folders`` source).
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`parent_folders`	false		Remote folders of preceding calculations from which Wannier90 files are symlinked.
`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
`nnkp_file`	true	`SinglefileData`	The generated ``cubic.nnkp`` file.
`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`.
`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}
160	{message}
300	One or more expected output files are missing from the retrieved folder.
301	The driver did not produce the results file `results.json`.
303	The driver did not produce the expected `cubic.nnkp` file.
310	The Julia driver script failed (see `julia.out`).
320	The results file `results.json` is not valid or is missing expected keys.

wannierjl.split

class: aiida_wannierjl.calculations.split:SplitCalculation

Split a Wannier manifold into blocks using ``Wannier.Tools.mrwf``. Requires the full Wannier90 set (as :class:`~aiida_wannierjl.calculations.check_neighbors.CheckNeighborsCalculation`) plus a list of 1-based index ``groups``. An optional cubic ``.mmn`` (from ``cubic_mmn_file`` or the ``pw2wannier90_cubic`` parent folder) is passed to ``mrwf`` when the default b-vectors lack cubic neighbours.

Input	Required	Valid types	Description
`indices`	true	`List`	Groups of 1-based Wannier function indices, e.g. ``[[1, 2], [3, 4]]``.
`win_file`	true	`SinglefileData`	The Wannier90 ``.win`` input file (always provided explicitly).
`amn_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.amn`` file (alternative to a ``parent_folders`` source).
`chk_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.chk`` file (alternative to a ``parent_folders`` source).
`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.
`cubic_mmn_file`	false	`SinglefileData, NoneType`	A cubic ``.mmn`` file (staged as ``cubic.mmn``). Mutually exclusive with ``parent_folders.pw2wannier90_cubic``.
`eig_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.eig`` file (alternative to a ``parent_folders`` source).
`metadata`	false
`mmn_file`	false	`SinglefileData, NoneType`	The Wannier90 ``.mmn`` file (alternative to a ``parent_folders`` source).
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`outdirs`	false	`List, NoneType`	Output sub-directory names, one per group. Defaults to ``block_0 .. block_N``.
`parent_folders`	false		Remote folders of preceding calculations from which Wannier90 files are symlinked.
`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
`blocks`	true	`FolderData`	Per-block folder with ``<seedname>.{amn,eig,mmn}`` (the ``.win`` is excluded so the folder can be fed straight to wannier90's ``local_input_folder``).
`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`.
`u_matrices`	true	`SinglefileData`	Per-block ``<seedname>_split.amn`` (the split rotation matrix).
`win_files`	true	`SinglefileData`	Per-block ``<seedname>.win`` written by ``mrwf``.
`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}
160	{message}
300	One or more expected output files are missing from the retrieved folder.
301	The driver did not produce the results file `results.json`.
310	The Julia driver script failed (see `julia.out`).
320	The results file `results.json` is not valid or is missing expected keys.

CalcJob parsers aiida.parsers

wannierjl.check_neighbors
aiida_wannierjl.parsers.check_neighbors:CheckNeighborsParser
wannierjl.generate_neighbors
aiida_wannierjl.parsers.generate_neighbors:GenerateNeighborsParser
wannierjl.split
aiida_wannierjl.parsers.split:SplitParser