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Table of contents

  • 1. General
  • 2. Tutorials: Getting Started
  • 3. Tutorials: ReaxFF & DFTB
  • 4. Tutorials: Advanced ParAMS
  • 5. Input file: params.in
  • 6. ParAMS Main Script
  • 7. Python Classes and Functions
    • 7.1. Results Importer
      • 7.1.1. ResultsImporter overview
      • 7.1.2. AMS, VASP, Quantum ESPRESSO, and Gaussian reference data
      • 7.1.3. ResultsImporters API
    • 7.2. Extractors and Comparators
    • 7.3. Parameter Interfaces
    • 7.4. ParAMSJob
    • 7.5. ParAMSResults
    • 7.6. Job and Engine Collections
    • 7.7. Data Set
    • 7.8. Data Set Evaluator
    • 7.9. Utilities
    • 7.10. Internal ParAMS classes
  • 8. User Interventions
  • 9. Required Citations
  • 10. Frequently Asked Questions
ParAMS
  • Documentation/
  • ParAMS/
  • 7. Python Classes and Functions/
  • 7.1. Results Importer

7.1. Results ImporterΒΆ

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
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