Uploading a new NOMAD-CAMELS version to PyPI

The “backbone” of creating the PyPI project is the pyproject.toml file located in the root directory. Here almost all important settings are configured. The dependencies on other python packages is maintained with the requirements.txt file.
The MANIFEST.in file contains information about static non-python files that should be included (e.g. folders of images).

Automatic GitHub Workflow

There is an automatic GitHub workflow implemented that automatically creates a new PyPI version every time a new release of the main repository is created.

Attention

Make sure that the package information in the pyproject.toml is updated accordingly with the correct version number. Otherwise the upload to PyPI will fail.

Upload Workflow

Make your desired changes in the nomad_camels folder (the main app folder).
Run
```
python -m build
```
in the folder where the pyproject.toml file is located (should be located in the parent folder of the nomad_camels folder). This creates the successful builds (nomad_camels-X.Y.Z.tar.gz and nomad_camels-X.Y.Z-py3-none-any.whl) in /dist/.
The folder structure should look something like this:
```
main_folder/
|--- dist/
      |--- nomad_camels-X.Y.Z.tar.gz
      |--- nomad_camels-X.Y.Z-py3-none-any.whl
|--- pyproject.toml
|--- requirements.txt
|--- MANIFEST.in
|--- nomad_camels/
      |--- MainApp.py
      |--- 'many other files ...' 
```
where X.Y.Z is the version number (MAJOR.MINOR.PATCH) given in the .toml file.
To upload the builds to PyPI run:
```
python -m twine upload dist/nomad*
```
⚠ Make sure there are only the newly built files in dist/ that match nomad*. If you have multiple build files in dist/ the upload might not work as desired.

Now enter __token__ as the username and enter your saved API token as the password to complete the upload.
The new version should then be available on https://pypi.org/project/nomad-camels/

Install

To install the most recent version of NOMAD-CAMELS into your Python environment run

    pip install nomad-camels