dflow-galaxy 0.1.5.post5

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DFlow Galaxy

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

Features

• DFlowBuilder: A type friendly wrapper for DFlow to build workflows in a more intuitive way.
• Workflows:
  • TESLA: a Training-Exploration-Screening-Labeling workflow designed by AI4EC. Get inspired by DPGEN, DPGEN2, ported from ai2-kit.

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 Launch App

This repository also contains some launch apps for Bohrium. The entry of the Bohrium launch app is in the launch_app directory, and relative modules are in the dflow_galaxy/app directory.

Currently, the following launch apps are available:

• 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.

Distribution

PyPI

poetry publish --build

Docker

./build-docker.sh

Manuals

• TESLA Workflow