Cookiecutter for SEAMM Plugins

Cookiecutter template for a SEAMM plugin.

• GitHub repo: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
• Free software: BSD license

Features

• Testing setup with unittest and python setup.py test or py.test
• CI/CD: Ready for Continuous Integration/Continuous Deployment using GitHub Actions.
• Sphinx docs: Documentation ready for generation with, for example, ReadTheDocs
• Auto-release to PyPI when you push a new tag to master (optional)

Quickstart

Install the SEAMM Cookiecutter if you haven't installed it yet (this requires Cookiecutter 1.4.0 or higher):

pip install -U seamm-cookiecutter

Generate a Python package project:

seamm-cookiecutter

And answer the prompts about your plug-in, etc. Then change to the new directory:

cd <plug-in name>

Then create repository in GitHub with exactly the same name, just giving the LICENSE type. Note that GitHub has changed the default branch to main, which is what the SEAMM cookiecutter also uses. Now you need to merge the two:

bash-3.2$ git remote add origin
git@github.com:<organization>/<plug-in name> .git
bash-3.2$ git pull --allow-unrelated-histories origin master
warning: no common commits
remote: Counting objects: 3, done.        
remote: Compressing objects: 100% (2/2), done.        
remote: Total 3 (delta 0), reused 0 (delta 0), pack-reused 0        
Unpacking objects: 100% (3/3), done.
From github.com:<organization>/<plug-in name>
 * branch            main     -> FETCH_HEAD
 * [new branch]      main     -> origin/main
error: Terminal is dumb, but EDITOR unset
Not committing merge; use 'git commit' to complete the merge.

Depending on what happens here, you may have a conflict in LICENSE. If so, edit the file and fix the problem by keeping the appropriate lines.

Once that is done, push to GitHub:

bash-3.2$ git push --set-upstream origin main
Counting objects: 54, done.
Delta compression using up to 4 threads.
Compressing objects: 100% (48/48), done.
Writing objects: 100% (54/54), 20.43 KiB | 261.00 KiB/s, done.
Total 54 (delta 10), reused 0 (delta 0)
remote: Resolving deltas: 100% (10/10), completed with 1 local object.        
To github.com:<organization>/<plug-in name>.git
   30251d7..e2761fc  main -> main
Branch main set up to track remote branch main from origin.
bash-3.2$ 

Deploy to PyPi. Once the code is in reasonable shape and working, you can deploy to PyPi so that users can pip install it. You need an account at PyPi.