aiida_skeaf.calculations.functions package#

Module contents#

Helper calcfunctions.

aiida_skeaf.calculations.functions.create_bxsf_from_file(remote_path: Str, computer: Str) → RemoteData[source]#

Create an RemoteData representing a single bxsf file from a file path.

Parameters:

  • remote_path (aiida.orm.RemoteData) – An Str containing the path for a remote bxsf file.

  • computer (aiida.orm.Str) – The label of remote computer (calcfunction does not accept Computer as input).

Returns:

An RemoteData representing a single bxsf file, for SkeafCalculation.inputs.bxsf.

Return type:

aiida.orm.RemoteData

aiida_skeaf.calculations.functions.create_bxsf_from_wannier90(remote_folder: RemoteData) → RemoteData[source]#

Create an RemoteData representing a single bxsf file from a Wannier90Calculation.outputs.remote_folder.

Parameters:

remote_folder (aiida.orm.RemoteData) – A RemoteData e.g. Wannier90Calculation.outputs.remote_folder.

Returns:

An RemoteData representing a single bxsf file, for SkeafCalculation.inputs.bxsf.

Return type:

aiida.orm.RemoteData