A Makefile with a decent "help" target would be perfect even if you do use Docker. I'd suggest looking at https://marmelab.com/blog/2016/02/29/auto-documented-makefil... to spare you some work with maintaining the help target.
I personally would prefer a well-curated "requirements.txt" with which to create a virtual environment in Python. I would stay away from Docker mostly because researchers are not system administrators, and making them install a container solution seems a bit excessive to me.