4. Python Classes and Functions¶
This chapter contains a description of all components (classes, functions, decorators) that can be used within ParAMS scripts. In each part you can find API specification of a particular component, an explanation of its role in the whole environment and examples of its usage.
- 4.1. Architecture Quick Reference
- 4.2. Job and Engine Collections
- 4.3. Data Set
- 4.3.1. An example DataSet
- 4.3.2. Load or store DataSet
- 4.3.3. Adding entries
- 4.3.4. Demonstration: Working with a DataSet
- 4.3.5. Calculating and Adding Reference Data with AMS
- 4.3.6. Calculating the Loss Function Value
- 4.3.7. Checking for Consistency with a given Job Collection
- 4.3.8. Sigma vs. weight: What is the difference?
- 4.3.9. Data Set Entry API
- 4.3.10. Data Set API
- 4.4. Extractors and Comparators
- 4.4.1. Available Extractors
- 4.4.1.1. Angle
- 4.4.1.2. Average distance
- 4.4.1.3. Bulk modulus
- 4.4.1.4. Cell angles
- 4.4.1.5. Cell lengths
- 4.4.1.6. Cell volume
- 4.4.1.7. Charges
- 4.4.1.8. Dihedral
- 4.4.1.9. Distance
- 4.4.1.10. Distance vector
- 4.4.1.11. Energy
- 4.4.1.12. Forces
- 4.4.1.13. Hessian
- 4.4.1.14. PES
- 4.4.1.15. PES compared
- 4.4.1.16. PESScan angle
- 4.4.1.17. PESScan dihedral
- 4.4.1.18. PESScan distance
- 4.4.1.19. RMSD
- 4.4.1.20. Shear modulus
- 4.4.1.21. Stress tensor
- 4.4.1.22. Stress tensor 1D
- 4.4.1.23. Stress tensor 2D
- 4.4.1.24. Stress tensor 3D
- 4.4.1.25. Stress tensor diagonal 2D
- 4.4.1.26. Stress tensor diagonal 3D
- 4.4.1.27. Stress tensor off-diagonal 2D
- 4.4.1.28. Stress tensor off-diagonal 3D
- 4.4.1.29. Vibrational frequencies
- 4.4.1.30. Young modulus
- 4.4.2. Custom Extractors
- 4.4.3. Supported Data Structures
- 4.4.4. Custom Comparators
- 4.4.1. Available Extractors
- 4.5. Data Set Evaluator
- 4.6. Results Importer
- 4.6.1. ResultsImporter overview
- 4.6.1.1. ResultsImporter summary
- 4.6.1.2. ResultsImporter settings
- 4.6.1.3. Training set, validation set, etc.
- 4.6.1.4. Save and load from disk
- 4.6.1.5. add_singlejob
- 4.6.1.6. add_trajectory_singlepoints
- 4.6.1.7. add_reaction_energy
- 4.6.1.8. add_pesscan_singlepoints
- 4.6.1.9. add_neb_singlepoints
- 4.6.1.10. add_pesexploration_singlepoints
- 4.6.2. AMS, VASP and Quantum ESPRESSO reference data
- 4.6.3. ResultsImporters API
- 4.6.1. ResultsImporter overview
- 4.7. Parameter Interfaces
- 4.7.1. Available Parameter Interfaces
- 4.7.2. Parameter Interface Basics
- 4.7.3. Working with Parameters
- 4.7.4. The Active Parameters Subset
- 4.7.5. Storage
- 4.7.6. Relation to PLAMS Settings
- 4.7.7. Parameter API
- 4.7.8. Interface Base Class API
- 4.8. Optimizers
- 4.9. Optimization
- 4.10. Parallelization
- 4.11. Constraints
- 4.12. Callbacks
- 4.13. Loss Functions
- 4.14. Utilities
- 4.15. Experimental Features