README.md

DFlow Galaxy

Collection of workflows and tools built on top of DFlow and ai2-kit.

Features

Tools

• DFlowBuilder: A type friendly wrapper for DFlow to build workflows in a more intuitive way.

Workflow

• TESLA: a Training-Exploration-Screening-Labeling workflow developed by AI4EC. Get inspired by DPGEN, DPGEN2, powered by ai2-kit.

Bohrium Apps

Bohrium Apps are cloud native apps that can be run on Bohrium Platform.

• CP2K Lightning: Run CP2K without building input files from scratch.
• DynaCat TESLA: An automated workflow to generated DeepMD potential for DynaCat.
• DynaCat MD: Run MD simulations with DeepMD potential for DynaCat.

Get Started

dflow-galaxy requires Python 3.9+ since it depends on typing.Annotated.

To use dflow-galaxy as a library, you can install it via pip:

pip install dflow-galaxy

For developers, please use poetry to bootstrap the development environment:

poetry install
poetry shell

Bohrium App

The entry of the Bohrium App are in the launch_app directory, and the actual implementation are in the dflow_galaxy/app directory.

Documents

• Bohrium App development
• Publish New Bohrium App

Distribution

PyPI

poetry publish --build

Docker

./build-docker.sh

Manuals

• TESLA Workflow