Table of Contents

A brief description of some key files and their dependencies is provided below:

• LHS sampling: python sampling/ablate_LHS.py

  • Produces sampling/ablate_parameters.csv
  • 32 samples from a joint distriubtion of E_38, E_53, E_155, and velFac

• ABLATE ensemble: bash ablateInputs/slabs/slurm_all.sh

  • Will sbatch 32 simulations, 1 for each forward sample
  • Produces raw HDF5 output: ablateInputs/slabs/_2dSlab*/domain/*.hdf5
  • Automatically creates temporary files from templates
  • Template SLURM script: ablateInputs/slabs/slurm_1.sh
  • Template ABLATE input (YAML) file: ablateInputs/slabs/slabBurner.2D.yaml
  • Temporary ABLATE YAML file creation: preprocessing/perturbSlabs.py
  • Template reaction mechanism file: ablateInputs/mechs/gri30.yaml
  • Temporary mechanism file creation: preprocessing/perturbMechs.py

• CHREST format: bash postprocessing/tempField_all.sh

  • Will sbatch 32 postprocessing jobs, 1 for each sample
  • Converts raw HDF5 output to CHREST format: ablateInputs/slabs/_2dSlab*/domain/*.chrest
  • Only postprocesses time steps from 2000 - end
  • Template SLURM script: postprocessing/tempField_1.sh

• NumPy arrays: bash postprocessing/chrest2npy_all.sh

  • Will sbatch 32 additional jobs, 1 for each sample
  • Produces 1 NumPy array per sample: ablateOutputs/domain_*.py
  • Extracts spatiotemporal temperature data from CHREST format
  • Template SLURM script: postprocessing/chrest2npy_1.sh
  • Template Python script: postprocessing/chrest2npy.py

• Get QoIs: sbatch ablateOutputs/getQoIs.sh

  • Produces 1 NumPy array per sample: ablateOutputs/domain_*_B.py
  • Extracts max and mean temperature (over all post-processed timesteps) at each grid point

• Training: cd surrogates/

  • GPR: cd surrogates/GPR/
  • HMS: bash surrogates/HMS/sparseRep_all.sh
    • Will sbatch multiple jobs with different hyperparameters
    • Matches input parameters to simulation output from: sampling/ablate_parameters.csv
    • Produces 1 PDF plot per set of hyperparameters (i.e.: per job)
    • Template SLURM script: surrogates/HMS/sparseRep_1.sh
    • Template Python script: surrogates/HMS/sparseRep_1.py