https://github.com/judftteam/aiida-jutools
Tools for simplifying daily work with the AiiDA workflow engine
https://github.com/judftteam/aiida-jutools
aiida computational-materials-science computational-science data-science density-functional-theory dft forschungszentrum-juelich high-throughput judft materials-informatics materials-science pandas provenance toolkit utility workflow
Last synced: 4 months ago
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Tools for simplifying daily work with the AiiDA workflow engine
- Host: GitHub
- URL: https://github.com/judftteam/aiida-jutools
- Owner: JuDFTteam
- License: mit
- Created: 2020-01-08T15:38:01.000Z (over 6 years ago)
- Default Branch: develop
- Last Pushed: 2024-07-17T14:40:31.000Z (almost 2 years ago)
- Last Synced: 2025-09-27T13:31:50.701Z (8 months ago)
- Topics: aiida, computational-materials-science, computational-science, data-science, density-functional-theory, dft, forschungszentrum-juelich, high-throughput, judft, materials-informatics, materials-science, pandas, provenance, toolkit, utility, workflow
- Language: Python
- Homepage:
- Size: 36.3 MB
- Stars: 6
- Watchers: 4
- Forks: 4
- Open Issues: 9
-
Metadata Files:
- Readme: README.md
- License: LICENSE
- Citation: CITATION.cff
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# aiida-jutools
This package offers
1. **For users:** Tools for simplifying daily work with the [AiiDA](https://aiida.net) workflow engine, especically with respect to data management and high-throughput computing.
2. **For developers**: Common utilities for AiiDA plugins, such as the [JuDFTteam AiiDA plugins](https://github.com/JuDFTteam). These utitlities in turn make use of the common underlying Python layer [masci-tools](https://github.com/JuDFTteam/masci-tools).
Just import with ``import aiida_jutools as jutools``. Then you can call all tools like so: ``jutools.subpackage.tool
()``. All tools have comprehensive docstrings.
## Installation
```bash
git clone git@github.com:JuDFTteam/aiida-jutools.git
cd aiida-jutools
# user install
pip install .
# developer install
pip install -e .
```
## Documentation
Under construction. However, all classes and methods have comprehensive docstrings.
### For developers
You have made some AiiDA code that may be useful to others? Consider adding it to jutools! Make a pull request, or
ask @Irratzo to be added as developer.
Please adhere to the developer coding conventions:
- Place larger classes in a subpackage (subfolder) in a separate module (file). Smaller stuff like functions go in the
respective subpackage's ``subpackage/util.py``.
- Make all tools available at subpackage level via import in ``subpackage/__init__.py``. See existing files for how
to do that. Also import each new subpackage in the package's top-level ``__init__.py``. Together, this enables to
access all tools with tab completion like ``jutools.subpackage.tool()`` instead of needing to import single modules.
The former is better practice. For that purpose, keep subpackage and module names short but clear, preferably one
word only, as opposed to tool names which should be as long as needed to be self-explanatory.
- Prefix non-user tools with ``_`` to keep user namespace clean and organized.
- Prefix all imports inside modules with ``_`` to keep user namespace clean and organized. Prefer top namespace
imports to avoid name conflicts and ambiguities. See existing modules for conventions, e.g. with respect to AiiDA
imports.
- Add docstring for every added tool. Add ``typing`` hints wherever possible and sensible. See existing modules for
examples.
- When manipulating AiiDA nodes, implement with 'load or create' pattern: load nodes if already exist, otherwise create.
Provide a ``dry_run:bool=True`` and verbosity options (``verbosity:int``, ``verbose:bool``, or ``silent:bool``).
- If you use [cross-references](https://www.sphinx-doc.org/en/master/usage/restructuredtext/domains.html#cross-referencing-python-objects)
in docstrings, do cross-referencing relative to the current location (i.e., prefixed by a dot `.`). Example:
`` :py:func:`~.query_processes` `` instead of
`` :py:func:`~aiida_jutools.process.query_processes` ``, when in module `aiida_jutools.process`.