8.1. Results Importer¶
This chapter contains a description of the ResultsImporter python class, which is
used for setting up the JobCollection, DataSet, and EngineCollection from
reference calculations. A results importer typically affects all three of those classes
with a single method.
- 8.1.1. ResultsImporter overview
- 8.1.1.1. ResultsImporter summary
- 8.1.1.2. ResultsImporter settings
- 8.1.1.3. Training set, validation set, etc.
- 8.1.1.4. Save and load from disk
- 8.1.1.5. add_singlejob
- 8.1.1.6. add_trajectory_singlepoints
- 8.1.1.7. add_reaction_energy
- 8.1.1.8. add_pesscan_singlepoints
- 8.1.1.9. add_neb_singlepoints
- 8.1.1.10. add_pesexploration_singlepoints
- 8.1.2. AMS, VASP, Quantum ESPRESSO, and Gaussian reference data
- 8.1.3. ResultsImporters API
ResultsImporterResultsImporter.__init__()ResultsImporter.from_yaml()ResultsImporter.from_params_results()ResultsImporter.add_singlejob()ResultsImporter.add_pesscan_singlepoints()ResultsImporter.add_neb_singlepoints()ResultsImporter.add_trajectory_singlepoints()ResultsImporter.add_pesexploration_singlepoints()ResultsImporter.add_reaction_energy()ResultsImporter.store()ResultsImporter.store_ase()ResultsImporter.add_engine_from_amsjob()