Signac workshop at CECAM

Corwin Kerr, Brandon Butler

Goals

• Introduce new users to the signac framework in ~1 hour.
• Allow database developers to explore how signac handles metadata.

Assumed background

• Basic familiarity with Python
• Basic familiarity with Jupyter notebooks

Launching

To run online

Open this example in MyBinder

• Allow ~5 minutes to build the environment.

• Note that the MyBinder will time out after about 10 minutes --> If it happens, choose Run --> Run all above selected cell

To run locally

1. Create an environment containing signac, signac-flow, signac-dashboard, h5py, numpy, matplotlib, pandas, jupyterlab using your favorite package manager. You'll need ffmpeg for the second part.

If you use conda:

conda create --name signac-tutorial python=3.10 signac signac-flow signac-dashboard h5py numpy matplotlib pandas jupyterlab

git clone https://github.com/glotzerlab/signac-workshop
cd signac-workshop

2. Launch Juptyer with jupyter lab and open the notebook file.

Tutorial Outline

Part 1:

1. Explore a non-signac project in a jupyter notebook.
2. Import the non-signac project into signac.
3. Work with old workflow code in a Jupyter notebook.
4. Convert Jupyter code into FlowProject operations in the template project-1.py script.

Part 2:

1. Build up a project from scratch.
2. Build operations in a notebook.
3. Move operations to a project.py file.