microsoft
/
aiida-dynamic-workflows
зеркало из https://github.com/microsoft/aiida-dynamic-workflows.git
1
0
Форкнуть 0
Код Задачи Пакеты Проекты Релизы Вики Активность
An AiiDA plugin for dynamically defining workflows using Python functions
52 коммитов 2 Ветки 2 Теги 142 KiB
Python 99.2%
Shell 0.8%
Перейти к файлу
Joseph Weston 4d452ed3be
Merge pull request #19 from basnijholt/pyupgrade 
Use pyupgrade
 		2022-04-29 15:30:55 -07:00
.github/workflows overlooked another example in ci 2022-01-11 07:05:49 -08:00
aiida_dynamic_workflows Merge pull request #19 from basnijholt/pyupgrade 2022-04-29 15:30:55 -07:00
example_computer_setup Ensure that profile names are lowercase when creating a new one 2022-04-20 12:45:53 -07:00
examples Add forgotten imports to example notebooks 2022-04-22 21:08:16 +00:00
.gitattributes Add aiida-dynamic-workflows source 2021-12-02 19:24:21 +00:00
.gitignore Initial commit 2021-11-26 22:35:26 +00:00
.pre-commit-config.yaml add pyupgrade 2022-04-25 15:45:13 -07:00
CODE_OF_CONDUCT.md CODE_OF_CONDUCT.md committed 2021-11-26 14:35:36 -08:00
LICENSE LICENSE committed 2021-11-26 14:35:37 -08:00
README.md Update README 2021-11-26 23:28:18 +00:00
SECURITY.md feat: run pre-commit on github actions 2021-12-07 07:44:13 -08:00
SUPPORT.md Update SUPPORT.md with support information 2021-12-02 19:24:21 +00:00
copyright_header.txt Add tooling configuration files 2021-12-02 19:24:21 +00:00
environment.yml Add forgotten dependencies to environment file 2022-04-22 21:08:37 +00:00
setup.cfg Merge pull request #19 from basnijholt/pyupgrade 2022-04-29 15:30:55 -07:00
setup.py Upgrade tool versions in pre-commit and re-run black 2022-04-20 12:24:31 -07:00

README.md

aiida-dynamic-workflows

An AiiDA plugin for dynamically composing workflows from Python functions that run as CalcJobs.

This is experimental, pre-alpha software.

Prerequisites

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.

Installing

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 .

Initialization

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

Examples

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.

Contributing

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.

Trademarks

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.