3.1. Architecture Quick Reference

The following diagram is intended as a quick reference to aid in the building / debugging of personal workflows with ParAMS, listing main input-output interactions between classes. Boxes bordering from the left are inputs to the ones on the right. For more information about a specific class, see it’s respective section.

+--------------------+--------------------+--------------------+--------------------+
|  plams.Settings()  |                    |                    |                    |
+--------------------+     JCEntry()      |   JobCollection()  |                    |
|  plams.Molecule()  |                    |                    |                    |
+--------------------+--------------------+--------------------|                    |
                                          |                    |                    |
                     +--------------------+     DataSet()      |                    |
                     |   extractor.py     |                    |                    |
                     +--------------------+--------------------|                    |
                                          |                    |                    |
                                          |ParameterInterface()|                    |
                                          |                    |                    |
                                          +--------------------|    Optimization()  |
                                          |                    |                    |
                                          |     Optimizer()    |                    |
                                          |                    |                    |
                                          +--------------------|                    |
                                          |                    |                    |
                                          |  ParallelLevels()  |                    |
                                          |                    |                    |
                                          +--------------------|                    |
                                          |                    |                    |
                                          |       Loss()       |                    |
                                          |                    |                    |
                                          +--------------------|                    |
                                          |                    |                    |
                                          |     Callback()     |                    |
                                          |                    |                    |
                                          +--------------------+--------------------+
                     +--------------------+--------------------+--------------------+
                     |  plams.Settings()  |                    |                    |
                     +--------------------+      Engine()      | EngineCollection() |
                                          |                    |                    |
                                          +--------------------+--------------------+