aiida_crystal17.immigration package¶

Submodules¶

Immigrate a CalcJob that was not run using AiiDa.

aiida_crystal17.immigration.create_calcjob.immigrate_existing(builder, remote_data, seal=True)[source]¶

Immigrate a Calculation that was not run using AiiDa.

Parameters

builder (aiida.engine.processes.builder.ProcessBuilder) – a populated builder instance for a CalcJob
remote_data (aiida.orm.RemoteData) – a remote data folder, containing the output files required for parsing
seal (bool) – whether to seal the calc node, from further attribute changes

Return type

aiida.orm.CalcJobNode

module to create inputs from existing CRYSTAL17 runs

aiida_crystal17.immigration.create_inputs._create_atoms(data, section)[source]¶: create ase.Atoms from stdout parsed data

aiida_crystal17.immigration.create_inputs._create_tags(atom_props, atoms)[source]¶: create tags based on atom properties

aiida_crystal17.immigration.create_inputs.populate_builder(remote_data, code=None, metadata=None)[source]¶

create crystal17.main input nodes from an existing run

NB: none of the nodes are stored, also existing basis will be retrieved if availiable

Parameters

folder (aiida.common.folders.Folder or str) – folder containing the input and output files
remote_data (aiida.orm.RemoteData) – containing the input and output files required for parsing
code (str or aiida.orm.nodes.data.code.Code or None) –
metadata (dict or None) – calculation metadata

Returns

Return type

aiida.engine.processes.ProcessBuilder