2. Tutorials

In the following, we offer a brief tutorials for how to write an hello_world application with each Exaworks SDK core component, how to prepare and run Exaworks SDK Docker container, and how to Exaworks SDK tests. We also offer details that might be useful for developers that would like to contribute to Exaworks SDK.

2.1. Running the Tutorials

Tutorials can be run via our self-contained Docker container or independently. When run independently, the user has to setup a suitable running environment for each tutorial. That can be technically demanding and it requires referring to the documentation site of each component.

To run the tutorials in the ExaWorks SDK Docker container:

1. clone the ExaWorks SDK repository:

` git clone https://github.com/ExaWorks/SDK.git `

2. Follow the instructions in SDK/docker/tutorials/README.md, choosing one of the three methods A, B or C to execute your container. Note that if you want to run the RADICAL-Cybertools tutorial, you will have to chose either B or C.

3. After following the instructions, you will be given a URI to cut and paste in your browser to access to the Jupyter Notebook server that is running in the SDK container.

4. Load and execute each tutorial in the Jupyter Notebook server on your browser.

5. Once finished, stop the SDK container and, in case, the MongoDB and RabbitMQ containers you started to execute the RADICAL-Cybertools tutorial.

2.2. SDK Tutorials

• 2.2.1. ExaWorks SDK Container Image
  • 2.2.1.1. Preparing the Conatiner Environment
  • 2.2.1.2. Running the ExaWorks Container
  • 2.2.1.3. Running the Tests
  • 2.2.1.4. Running the Tutorial Notebooks
  • 2.2.1.5. SDK Image Tags
  • 2.2.1.6. SDK Base Image
  • 2.2.1.7. Development on the SDK Container Image
  • 2.2.1.8. An Overview of the Build Process
• 2.2.2. Parsl: Molecular design ML-in-the-loop workflow
  • 2.2.2.1. Define problem
  • 2.2.2.2. Set up Parsl
  • 2.2.2.3. Make an initial dataset
  • 2.2.2.4. Train a machine learning model to screen candidate molecules
  • 2.2.2.5. Model-in-the-Loop Workflow
• 2.2.3. Parsl and RADICAL-Pilot Integration
  • 2.2.3.1. Example: MPI NWChem Workflow
• 2.2.4. PSI/J-Python Getting Started Tutorial
  • 2.2.4.1. Installation
  • 2.2.4.2. Setup
  • 2.2.4.3. Basic Usage
  • 2.2.4.4. Multiple Jobs
  • 2.2.4.5. Multi-process Jobs
  • 2.2.4.6. MPI Jobs
  • 2.2.4.7. Callbacks
• 2.2.5. RADICAL-Cybertools Getting Started Tutorial
  • 2.2.5.1. RADICAL-EnsembleToolkit (EnTK)
  • 2.2.5.2. Preparing the Execution Environment
  • 2.2.5.3. Ensemble of Simulation Pipelines
• 2.2.6. Swift/T Getting Started Tutorial