aiida_chemshell.workflows package

AiiDA ChemShell workflows module.

Submodules

• aiida_chemshell.workflows.batch_calculation module
  • BatchProcessWorkChain
    • BatchProcessWorkChain.collate_results()
    • BatchProcessWorkChain.define()
    • BatchProcessWorkChain.extract_structures_from_files()
    • BatchProcessWorkChain.submit_jobs()
    • BatchProcessWorkChain.validate_inputs()
  • extract_structures_from_xyz()
• aiida_chemshell.workflows.isolated_atoms module
  • IsolatedAtomicEnergiesWorkChain
    • IsolatedAtomicEnergiesWorkChain.atom_energies()
    • IsolatedAtomicEnergiesWorkChain.define()
    • IsolatedAtomicEnergiesWorkChain.determine_unique_atom_types()
    • IsolatedAtomicEnergiesWorkChain.result()
• aiida_chemshell.workflows.optimisation module
  • GeometryOptimisationWorkChain
    • GeometryOptimisationWorkChain.define()
    • GeometryOptimisationWorkChain.energy()
    • GeometryOptimisationWorkChain.generate_mlip_training_inputs()
    • GeometryOptimisationWorkChain.isolated_atom_energies()
    • GeometryOptimisationWorkChain.optimise()
    • GeometryOptimisationWorkChain.result()
    • GeometryOptimisationWorkChain.train_mlip()