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Project description
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, ported from 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.
Document for Bohrium App development can be found here
Distribution
PyPI
poetry publish --build
Docker
./build-docker.sh
Manuals
Project details
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