Epyrunner

A package for running EPOCH simulations automatically on Viking and training ML models

For this script to work correctly you need to have the following folder structure:

bash . ├── epyrunner │ ├── random_sampling.py # The script file to run │ ├── train.py # The script file to train the model │ ├── template.deck # The template deck │ ├── template.sh # The Slurm/Viking template jobscript │ ├── README.md │ ├── src │ │ └── epyrunner # helper functions │ │ └── __init__.py │ └── ... ├── epoch │ ├── epoch1d │ ├── epoch2d │ └── epoch3d └── ...

Installation

EPOCH Installation

Prior to installing this package you must first have EPOCH installed. If you do not have it currently installed I have attached a handy guide here at the Installing_EPOCH.md file.

Virtual Environments

[!TIP] We recommend using the uv package to speed up pip. It can be installed on any operating system that has python installed by running pip install uv OR pip3 install uv

Once this is installed please create a virtual python environment using the following steps.

[!IMPORTANT]
When creating a virtual environment it will be located in the folder where you run the venv creation command using one the below options

Using uv

• Install uv to manage packages pip install uv
• Restart your shell exec $SHELL
• Create a new virtual environment (venv) using uv venv
• Activate your venv using source .venv/bin/activate

Using Regular pip

• Create a new virtual environment (venv) using python -m venv .
• Activate your venv using source .venv/bin/activate

Project Installation

[!IMPORTANT]
If running on Viking we recommend running all of the following commands in your ~/scratch folder. Please note that data is only retained in this folder for a certain amount of time and is not backed up. See Viking data retention policy

To use this project on Viking please log in using ssh and run the following from within the ~/scratch folder:

bash git clone https://github.com/JoelLucaAdams/epyrunner cd epyrunner pip install . # If using uv add uv to the front of this line

Running

First time setup (only run once)

First run the random_sampling.py script to create random latin hypercube samples over a set of parameters described in the file in the parameters variable.

Example command to get the base script working:

bash python random_sampling.py --dir=$(pwd) --epochPath=~/scratch/epoch/epoch2d/ --numSimulations=1

There are a few other properties that can be used with this file currently, they can all be printed out using:

bash python random_sampling.py -h

Training

After completion run the train.py script to run the model, no input parameters are required. It creates a simple Gaussian Process Regression (GPR) model and displays the 5 points with the highest uncertainty (largest standard deviation).

NOTE: This does not currently save the model to a file NOTE: This is only a basic working example, requires heavy rework to correct. NOTE: Looping behaviour to recursively train the model is not implemented yet. See TODO section below

Developers Section

This section describes current tasks that need to be completed and contains information on how the files work

Initial run - random_sampling.py

1. Run epydeck and generate the file paths for the input decks
2. Create a new jobscript within the top level parent folder for the campaign and do the following:
   1. Rename the job_name of the sbatch job
   2. Rename the campaign_path to the location where the campaign runs
   3. Rename the array_range_max to the total number of sims to run
   4. Rename the epoch_dir to the directory containing all EPOCH. e.g. ~/scratch/epoch
   5. Rename the epoch_version to the epoch version. e.g. epoch2d
   6. Rename the file_path to location of the txt file containing the deck paths. e.g. paths.txt

Looping run - train.py

1. Load the paths.txt file with links to all the simulations and their respective input decks and for each path do the following:
   1. input.deck - Select the desired features (e.g. "intensity" and "density")
   2. *.sdf - Load in one or several sdf files and acquire a output value from that simulation
2. Run a Gaussian Process Regression (GPR) model splitting data into train (75%) and test (25%)
3. Find the top 5 simulation parameters with the highest uncertainty
4. Create new input decks using the same template changing the features to those originally varying using epydeck
5. Create a new jobscript

TODO

• Save GPR model after training
• Consider replacing existing GPR training with https://github.com/bayesian-optimization/BayesianOptimization
• Eventually migrate to pyspark
• Allow args to be passed into training to suggest most points
• Figure out how to cause the setup to trigger looping. Possibly by parent jobscript that runs setup.py, simulation and train.py. This can be accomplished using the sbatch --parsable --dependency=afterok:JOBID from https://hpc-unibe-ch.github.io/slurm/dependencies.html
• QCG-PilotJob