https://github.com/pyiron/pyiron_apt
APT analysis with pyiron
https://github.com/pyiron/pyiron_apt
Last synced: 3 months ago
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APT analysis with pyiron
- Host: GitHub
- URL: https://github.com/pyiron/pyiron_apt
- Owner: pyiron
- License: bsd-3-clause
- Created: 2024-10-02T10:23:47.000Z (over 1 year ago)
- Default Branch: main
- Last Pushed: 2025-11-28T12:14:00.000Z (7 months ago)
- Last Synced: 2025-11-30T19:18:58.636Z (7 months ago)
- Language: Jupyter Notebook
- Size: 2.63 MB
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 2
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# pyiron_apt
APT analysis with pyiron(_workflows)
Collection of nodes/pyiron jobs to collaboratively develop APT workflows.
Part of [IUC09](https://nfdi-matwerk.de/about/nfdi-matwerk-structure/use-cases/iuc09) NFDI-MatWerk.
A summary of the status quo is provided [here](https://zenodo.org/records/12594062).
### Getting started
Create an environment with conda:
```
conda env create -f environment.yml
```
After creating the environment, activate it by
```
conda activate pyiron_apt
```
And start jupyter lab
```
jupyter lab
```
### Trying the notebooks
- First download data using `01_download_data.ipynb`, or use your own dataset.
- Composition Space workflow: `02_workflow_compositionspace.ipynb` contains Composition space workflow.
- Paraprobe workflow: `03_workflow_paraprobe.ipynb`
- Mixed workflow: combine both tools `04_mixed_workflow.ipynb`
TIP: Press Tab to use auto-complete to browse through the available options.
The nodes used in the workflow are available in the `nodes` folder.
To add new nodes, and for a tutorial on how to do this, see the [`pyiron_workflow`](https://github.com/pyiron/pyiron_workflow) repository, especially [quickstart](https://github.com/pyiron/pyiron_workflow/blob/main/notebooks/quickstart.ipynb) and [deepdive](https://github.com/pyiron/pyiron_workflow/blob/main/notebooks/deepdive.ipynb).
### Fixing and reporting bugs
- For adding nodes, open a pull request to this repo.
- To fix bugs, please open an issue, and add a PR to this repo.
### Compositing the scientific workflow
- Please see above.
### TO-DO
- [Enhancement] Set up actions and such with pyiron module template
- [Bug] `paraprobe_transcoder.py` has wrong imports; which needs to be fixed in the conda package. For the moment, the working file is included here.