API reference

This section describes the various workchains, calculations, parsers, and data types provided by the AiiDA-TrainsPot module for training and evaluating interatomic potentials.

• Workchains
  • Main TrainsPot WorkChain
  • Dataset Augmentation WorkChain
  • Ab Initio Labelling WorkChain
  • Training WorkChain
  • Exploration WorkChain
  • MACE Training WorkChain
  • TrainsPotWorkChain
    • TrainsPotWorkChain.ab_initio_labelling()
    • TrainsPotWorkChain.dataset_augmentation()
    • TrainsPotWorkChain.define()
    • TrainsPotWorkChain.exploration()
    • TrainsPotWorkChain.exploration_frame_extraction()
    • TrainsPotWorkChain.finalize_dataset_augmentation()
    • TrainsPotWorkChain.get_builder()
    • TrainsPotWorkChain.initialization()
    • TrainsPotWorkChain.training()
    • TrainsPotWorkChain.validate_inputs()
  • DatasetAugmentationWorkChain
    • DatasetAugmentationWorkChain.check_inputs()
    • DatasetAugmentationWorkChain.define()
    • DatasetAugmentationWorkChain.get_builder_with_structures()
    • DatasetAugmentationWorkChain.replicate()
    • DatasetAugmentationWorkChain.run_dataset_generation()
  • AbInitioLabellingWorkChain
    • AbInitioLabellingWorkChain.check_labelled()
    • AbInitioLabellingWorkChain.define()
    • AbInitioLabellingWorkChain.run_ab_initio_labelling()
    • AbInitioLabellingWorkChain.setup()
  • TrainingWorkChain
    • TrainingWorkChain.define()
    • TrainingWorkChain.run_training()
  • ExplorationWorkChain
    • ExplorationWorkChain.define()
    • ExplorationWorkChain.finalize_md()
    • ExplorationWorkChain.not_converged()
    • ExplorationWorkChain.run_md()
  • MaceTrainWorkChain
    • MaceTrainWorkChain.define()
    • MaceTrainWorkChain.handle_out_of_walltime()
    • MaceTrainWorkChain.report_error_handled()
    • MaceTrainWorkChain.set_restart()
    • MaceTrainWorkChain.setup()
• Calculations
  • MACE Training Calculation
  • Evaluation Calculation
  • MaceTrainCalculation
    • MaceTrainCalculation.define()
    • MaceTrainCalculation.prepare_for_submission()
  • EvaluationCalculation
    • EvaluationCalculation.define()
    • EvaluationCalculation.prepare_for_submission()
• Parsers
  • MaceBaseParser
    • MaceBaseParser.parse()
  • EvaluationParser
    • EvaluationParser.parse()
• Data Types
  • PESData
    • PESData.get_ase_item()
    • PESData.get_ase_list()
    • PESData.get_atomic_numbers()
    • PESData.get_atomic_species()
    • PESData.get_e0s()
    • PESData.get_item()
    • PESData.get_labelled()
    • PESData.get_list()
    • PESData.get_unlabelled()
    • PESData.get_xyz()
    • PESData.iter_ase()
    • PESData.iter_items()
    • PESData.len_labelled
    • PESData.len_unlabelled
    • PESData.set_ase()
    • PESData.set_list()
• Scripts
  • main()