The pain-points of isolation and how to fix them

[miguelgondu]

No description provided.

[miguelgondu]

• conda env creation is silent (and thus also fails silently at times). After this, the user is left with an ill state. (The config.rc is lying).
  • The conda env creation should be forwarded to the user.

[miguelgondu]

• We end up creating the conda envs ourselves

[miguelgondu]

• Debugging is impossible.

[miguelgondu]

@samuelstanton

[miguelgondu]

With PR #270 I added optional dependencies for most of the black boxes.

Of the ones we currently test, almost all of then can be run by just saying e.g. pip install poli[foldx] or pip install poli[tdc]. The tox.ini test environments have been changed to not run conda but rather install the package this way.

The only black box that doesn't run is rasp, since it has a strong dependency on openmm which is only available through conda.

As a side note, this cuts CI time by more than half in most cases. I think we should still test that the envs build.