File Summary

Utilities

• config.py: Configuration file containing project directives for file and folder names, constants for the geometry and chemistry of the problem, plot customizations, and so forth.
• utils.py: Utilities for logging and timing operations, loading and saving data, saving figures, and calculating ROM reconstruction errors.
• chemistry_conversions.py: Chemistry-related data conversions.
• data_processing.py: Tools for (un)lifting and (un)scaling data.

Main Routines

• step1_unpack.py: Read raw .tar archives and compile snapshot data into a single HDF5 data set.
• step2_preprocess.py: Lift, scale, and project GEMS training data. The process can also be decoupled into the following routines.
  • step2a_transform.py: Lift and scale GEMS snapshots.
  • step2b_basis.py: Compute the POD basis from lifted, scaled snapshots.
  • step2c_project.py: Project lifted, scaled training data onto low-dimensional subspaces.
• step3_train.py: Learn ROMs from projected data via regularized Operator Inference.

Other Files

• log.log: Logging files (created as needed). For experiments with a specified number of training snapshots k, a separate log file is created (e.g., k = 10,000 activity is logged to config.BASE_FOLDER/k10000/log.log.
• requirements.txt: Python package requirements for this repository. Use python3 -m pip install --user -r requirements.txt to install the prerequisites.