Major change in dependency versioning.

[gilrrei]

BREAKING CHANGE ⚠️

Description and Context:

PR #167 removes all fixed dependency versions from the default install.

But why?

No, we are not crazy.

Oftentimes, pip does a great job of choosing adequate package versions, so that in 90% of the cases, this works fine. Especially, since it is also able to install packages that are optimized for your OS and Python version. Since QUEENS is a library, we have to be flexible in order to install it in environments with other package versions. This flexibility is essential in order to use QUEENS with custom modules and features. More hacking incoming 😈

In the remaining 10% of the cases, you can install QUEENS via

pip install -e .[safe]

or

pip install -e .[safe_develop]

This reinstates the old behavior, and you are on the safe side 🦺 Should you encounter issues or have questions, feel free to reach out.