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Merge pull request #15 from s4b7r/small-fixes
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Several minor fixes
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schaarj authored Jan 26, 2024
2 parents 9038404 + 9785f03 commit c906879
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4 changes: 2 additions & 2 deletions docs/pages/additional_considerations/documentation.md
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grand_parent: Contributor QuickStart Guide
---

## Documentation:
## Documentation

Write detailed documentation for your code. Use a tool like Sphinx to generate documentation from docstrings. Place the documentation in the `docs/` folder.
Write detailed documentation for your code. Use a tool like [Sphinx](https://www.sphinx-doc.org) to generate documentation from docstrings. Place the documentation in the `docs/` folder.
2 changes: 1 addition & 1 deletion docs/pages/additional_considerations/package.md
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## Package Your Code:

Create a `setup.py` file for packaging your code. Include necessary metadata like name, version, author, and dependencies. Example:
Create a `setup.py` file for packaging your code. Include necessary metadata like name, [version](../versioning), [author](/workflow-store/#5-add-citation-info-optional), and [dependencies](../python_environments). Example:

```python
from setuptools import setup, find_packages
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22 changes: 11 additions & 11 deletions docs/pages/additional_considerations/readme.md
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grand_parent: Contributor QuickStart Guide
---

## README.md:
## README.md

Write a comprehensive README.md file to provide an overview of your project. Include the following:

Title
Badges (e.g., Travis CI, Codecov)
Project description
Installation instructions
Usage examples
Citation information
Configuration options
Contribution guidelines
Code of conduct
License information
- Title
- Badges (e.g., Travis CI, Codecov)
- Project description
- Installation instructions
- Usage examples
- Configuration options
- Citation information
- Contribution guidelines
- Code of conduct
- License information

Example README.md template:

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2 changes: 1 addition & 1 deletion docs/pages/additional_considerations/release.md
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## Release Workflow:

Consider using a tool like `twine` to upload your package to the Python Package Index (PyPI). Create a release workflow that includes updating version numbers, creating tags, and publishing the package.
Consider using a tool like `twine` to upload your package to the Python Package Index (PyPI). Create a release workflow that includes [updating version numbers](../versioning), [creating tags](/workflow-store/#6-create-a-releasetag), and publishing the package.
4 changes: 2 additions & 2 deletions docs/pages/additional_considerations/versioning.md
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grand_parent: Contributor QuickStart Guide
---

## Choose proper version numbers:
## Choose proper version numbers

Follow semantic versioning (SemVer) for versioning your project (major.minor.patch). Update the version number in your setup.py file when releasing a new version.
Follow [semantic versioning (SemVer)](https://semver.org/) for versioning your project (major.minor.patch). Update the version number in your [meta.json](/workflow-store/#2-add-meta-information), [CITATION.cff](/workflow-store/#4-add-a-license-optional), [setup.py](../package), etc. files when releasing a new version. Then [create a new tag and release](/workflow-store/#6-create-a-releasetag) and [upload it to the workflow store](/workflow-store/#7-upload-to-the-workflow-store).
11 changes: 6 additions & 5 deletions docs/pages/index.md
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}
```

Full info on the file format [here](https://workflows.material-digital.de/info/).
Full info on the file format [here](pages/detailed_instructions/metadata).

### 3. Add a README (optional)

Add a Readme instructions/installation/tips/FAQs.-> section Readme
Add a Readme with instructions and tips on setup and useage of your workflow.

[Further suggestions on creating your Readme](pages/additional_considerations/readme)

### 4. Add a License (optional)

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#### Citation File (optional)
The prefered method to add citations is to include
a [`CREDENTIALS.cff` file](https://citation-file-format.github.io/) in your repository.
a [`CREDENTIALS.cff` file](https://citation-file-format.github.io/) in your repository.

### 6. Create a release/tag
Commit all required files and create a release with an associated [release tag](https://docs.github.com/en/repositories/releasing-projects-on-github/managing-releases-in-a-repository#creating-a-release)

### 7. Upload to the Workflow Store

1. Login to the [workflow Store](https://workflows.material-digital.de/)
1. Login to the [workflow Store](https://workflows.material-digital.de/) (via the button in the top right)
2. [Upload your workflow](https://workflows.material-digital.de/upload_workflow/)

Detailed instructions including information on how to add private repositories are provided in the [upload workflow section]()
Detailed instructions including information on how to add private repositories are provided in the [upload workflow section](pages/detailed_instructions/upload/).
7 changes: 4 additions & 3 deletions docs/pages/user-guide/execute-workflow.md
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parent: User Guide
---

### Quickstart-guide for executing a workflow
#### pyiron
# Quickstart Guide for Executing a Workflow

## pyiron
- ensure you have access to unix-like environment:
- Linux & macOS will work right away
1. install conda [link to conda](https://conda.io/projects/conda/en/latest/user-guide/install/index.html). We suggest to install the [miniforge distribution](https://github.com/conda-forge/miniforge), but any conda/mamba installation will work just fine.
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5. open the notebook `<workflowname>.ipynb` and execute the workflow (i.e. run the notebook cells).
- windows: use wsl or [anacondaprompt](https://conda.io/projects/conda/en/latest/user-guide/install/windows.html). *It's strongly suggested to use wsl, as it will ensure you can use all of the following instructions & suggestions right away.* With wsl, follow the linux instructions from above. If you choose to use anacondaprompt, you already have access to a conda installation and may start from step 2 onward.

#### simstack:
### SimStack:
- [install](https://simstack.readthedocs.io/en/latest/installation/index.html)
- download and unpack
14 changes: 7 additions & 7 deletions docs/pages/user-guide/find-and-download.md
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parent: User Guide
---

# Find and Download Workflows

### Login
- log in using your material-digital account
## Login
- log in [via the button in the top right](https://workflows.material-digital.de) using your material-digital account

### Find and download workflows
#### Using the website's UI
## Using the Website
- browse the inventory or use the search feature
- select a workflow you are interested in. *Note that each workflow requires one of the workflow environments supported by the PMD: pyiron or simstack*
- Click on download. You will recieve a zip-archive. Unpack it to your preferred destination.

#### Using the API
## Using the API
- make sure you are logged in
- click on 'User details' or navigate your browser to [https://workflows.material-digital.de/auth/user_details](https://workflows.material-digital.de/auth/user_details)
- click on 'Generate token' or directly navigate to [https://workflows.material-digital.de/get-token](https://workflows.material-digital.de/get-token) in your browser

##### Get all workflows
### Get All Workflows
**Bash**
```bash
curl -X GET \
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]
```

##### Download a single workflow
### Download a Single Workflow
**Bash**
```bash
curl -X GET \
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