7.1. 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.

• 7.1.1. ResultsImporter overview
  • 7.1.1.1. ResultsImporter summary
  • 7.1.1.2. ResultsImporter settings
  • 7.1.1.3. Training set, validation set, etc.
  • 7.1.1.4. Save and load from disk
  • 7.1.1.5. add_singlejob
  • 7.1.1.6. add_trajectory_singlepoints
  • 7.1.1.7. add_reaction_energy
  • 7.1.1.8. add_pesscan_singlepoints
  • 7.1.1.9. add_neb_singlepoints
  • 7.1.1.10. add_pesexploration_singlepoints
• 7.1.2. AMS, VASP, Quantum ESPRESSO, and Gaussian reference data
  • 7.1.2.1. AMS
  • 7.1.2.2. VASP
  • 7.1.2.3. Quantum ESPRESSO and Gaussian
• 7.1.3. ResultsImporters API