An AiiDA plugin for dynamically composing workflows from Python functions that run as CalcJobs.
This is experimental, pre-alpha software.
An environment where the development version of AiiDA is installed. This plugin makes use of a bugfix on the development branch, which will not be included in an AiiDA release until v2.0.
As pre-alpha software, this package is not released on PyPI.
Currently the only way to install the plugin is to clone the
repository and use pip:
pip install -e .This plugin uses Conda for managing Python environments on remote computers.
Any Computers that you use with this plugin must have a conda_dir property
that contains an absolute path to the Conda directory on the machine
(typically something like /home/{username}/miniconda3.
The add_extras.py script in example_cluster_setup/ can help you with this
The examples/ directory contains Jupyter notebooks that illustrate the main
features of aiida-dynamic-workflows. The notebooks are in Markdown format, and so require
the Jupyter plugin jupytext in order to run them.
This project welcomes contributions and suggestions. Most contributions require you to agree to a Contributor License Agreement (CLA) declaring that you have the right to, and actually do, grant us the rights to use your contribution. For details, visit https://cla.opensource.microsoft.com.
When you submit a pull request, a CLA bot will automatically determine whether you need to provide a CLA and decorate the PR appropriately (e.g., status check, comment). Simply follow the instructions provided by the bot. You will only need to do this once across all repos using our CLA.
This project has adopted the Microsoft Open Source Code of Conduct. For more information see the Code of Conduct FAQ or contact opencode@microsoft.com with any additional questions or comments.
This project may contain trademarks or logos for projects, products, or services. Authorized use of Microsoft trademarks or logos is subject to and must follow Microsoft's Trademark & Brand Guidelines. Use of Microsoft trademarks or logos in modified versions of this project must not cause confusion or imply Microsoft sponsorship. Any use of third-party trademarks or logos are subject to those third-party's policies.