Toolbox

Introduction

Some python codes used for my project. Please feel free to reach me via email: jiaxinzhu@stu.xmu.edu.cn .

Documentation

📚 Live Documentation: https://ChiahsinChu.github.io/toolbox

The documentation is automatically built and deployed to GitHub Pages whenever changes are pushed to the main branch.

To-do list

• MultiFrameCp2kOutput
• Unit Testing
• write class for workflow plotting

Installation

git clone --recursive https://github.com/ChiahsinChu/toolbox.git
cd toolbox
pip install .

If you don't use --recursive, you will miss the submodule(s). You can, alternatively, download the submodule(s) in two steps:

git clone https://github.com/ChiahsinChu/toolbox.git
cd toolbox
git submodule update --init --recursive

You can check if the installation succeeds by running:

python -c "import toolbox; toolbox.test()"

User's guide

pre-/post-processing in commonly used packages

• CP2K
• LAMMPS
• DP

routines in projects

• do calculation in python scripts
• make plots

Documentation Development

This project uses MkDocs for documentation generation. The documentation is automatically built and deployed using GitHub Actions.

Local Development

To build and serve the documentation locally:

# Install documentation dependencies
pip install -e ".[docs]"

# Build the documentation
mkdocs build

# Serve the documentation locally (for development)
mkdocs serve

The documentation will be available at http://127.0.0.1:8000.

Documentation Structure

• docs/ - Contains all documentation source files
• mkdocs.yml - MkDocs configuration file
• .github/workflows/docs.yml - GitHub Actions workflow for auto-deployment