Guillermo Pérez-Hernández comments

Results 39 comments of


                                            Guillermo Pérez-Hernández

Add atom selection via atom_indices to SASA computation (try #2, three years after)

FWIW same errors on ubuntu-latest,3.10 [here](https://github.com/gph82/mdtraj/actions/runs/9188047181/job/25267001889)

Add atom selection via atom_indices to SASA computation (try #2, three years after)

Thanks for merging. I'm happy this made it into the release. I think its a good addition! I'll post when the paper with the usecase is out

XlsxWriter error

Hey is this still alive? Can you re-check with the newest release?

[tests] design better tests on heuristics of bimodal distros or cluster to target

adding "cluster to target" to the list of improvable tests

New Method visualize.contacts and extensive testing

yes this is the interval_schachtelung, I suspect. I'll factor in some condition to exit when the schachtelung gets trapped

New Method visualize.contacts and extensive testing

The tests do get hang up (e.g. here for 15 min https://travis-ci.org/markovmodel/molPX/jobs/383598850#L970) but that line runs quickly on other tests and locally in my machine. I'd merge this for now...

New Method visualize.contacts and extensive testing

So how do we find out where/why it is hanging?

New Method visualize.contacts and extensive testing

you suggest we do that locally first, right?

New Method visualize.contacts and extensive testing

At some weird, irreproducible moments, they also hang locally

performance of widget

Hi! There are many performance issues bugging me as well. I'm not very familiar with the %notebook backend for matplotlib, but I think that this is coming from the fact...