João Rodrigues

Catching up indeed :) The TER statement is something we can try to improve. Some tools write "naked" TER statements (simply TER), while others output a little more info. Most...

You need to declare the `get_distance_1_5` function in the header file as well, i.e. add `int get_distca_1_5( Residu *r);` to the header somewhere. Then it compiles on my intel-based mac...

PQR charges are partial charges, while PDB charges are formal charges (integers). They've got different meanings.

This is very similar to the error we saw in our CI infrastructure with compiled extensions. I have no idea about `aws lambda` but is there a way you can...

I'm not familiar with `aws lambda` so we might be speaking two different languages here :) What exactly is your pipeline? Where do you do `pip install`? What do you...

What Python version are you running when you run the first `pip` command? And what version is there installed on AWS?

I think the automated updating of the CI tools is a good thing actually. More control over how we run things and easier to reproduce locally. Otherwise we always have...

Hmm. I'm not sure I am a fan of splitting CI in multiple "layers" like this, with Flake8 & Black running directly on GHA and the rest on pre-commit.ci. To...

Regarding running autoupdate in an action, what do you think it's best: 1) pull request so that we can review changes to pre-commit everytime autoupdate finds new versions. Example: https://browniebroke.com/blog/gh-action-pre-commit-autoupdate/...

Sounds reasonable to add these as optional. Thanks for reporting.