aiida_mlip.workflows package¶
Submodules¶
aiida_mlip.workflows.ht_workgraph module¶
Workgraph to run high-throughput calculations.
- aiida_mlip.workflows.ht_workgraph.build_ht_calc(calc: CalcJob | Callable | WorkChain | WorkGraph, folder: Path | str | Str, calc_inputs: dict, input_struct_key: str = 'struct', final_struct_key: str = 'final_structure', recursive: bool = True) WorkGraph[source]¶
Build high throughput calculation WorkGraph.
The calc must take a structure, by default struct, as one of its inputs. Tasks will then be created to carry out the calculation for each structure file in folder.
- Parameters:
- calcUnion[CalcJob, Callable, WorkChain, WorkGraph]
Calculation to be performed on all structures.
- folderUnion[Path, str, Str]
Path to the folder containing input structure files.
- calc_inputsdict
Dictionary of inputs, shared by all the calculations. Must not contain struct_key.
- input_struct_keystr
Keyword for input structure for calc. Default is “struct”.
- final_struct_keystr
Key for final structure output from calc. Default is “final_structure”.
- recursivebool
Whether to search folder recursively. Default is True.
- Returns:
- WorkGraph
The workgraph with calculation tasks for each structure.
- Raises:
- FileNotFoundError
If folder has no valid structure files.
- aiida_mlip.workflows.ht_workgraph.get_ht_workgraph(calc: CalcJob | Callable | WorkChain | WorkGraph, folder: Path | str | Str, calc_inputs: dict, input_struct_key: str = 'struct', final_struct_key: str = 'final_structure', recursive: bool = True, max_number_jobs: int = 10) WorkGraph[source]¶
Get WorkGraph to carry out calculation on all structures in a directory.
- Parameters:
- calcUnion[CalcJob, Callable, WorkChain, WorkGraph]
Calculation to be performed on all structures.
- folderUnion[Path, str, Str]
Path to the folder containing input structure files.
- calc_inputsdict
Dictionary of inputs, shared by all the calculations. Must not contain struct_key.
- input_struct_keystr
Keyword for input structure for calc. Default is “struct”.
- final_struct_keystr
Key for final structure output from calc. Default is “final_structure”.
- recursivebool
Whether to search folder recursively. Default is True.
- max_number_jobsint
Max number of subprocesses running within the WorkGraph. Default is 10.
- Returns:
- WorkGraph
The workgraph ready to be submitted.
Module contents¶
Workflows for aiida-mlip.