aiida_crystal17.immigration package¶
Submodules¶
aiida_crystal17.immigration.create_calcjob module¶
Immigrate a CalcJob that was not run using AiiDa.
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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_crystal17.immigration.create_inputs module¶
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
create tags based on atom properties
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aiida_crystal17.immigration.create_inputs.
populate_builder
(remote_data, code=None, metadata=None)[source]¶ create
crystal17.main
input nodes from an existing runNB: 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) –
- Returns
- Return type