Collection of workflows and tools built on top of DFlow and ai2-kit.
- DFlowBuilder: A type friendly wrapper for
DFlow
to build workflows in a more intuitive way. - Workflows:
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
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.
poetry publish --build
./build-docker.sh