Jeremy M. G. Leung
Jeremy M. G. Leung
This PR replaces #1923 so it's easier to collaborate. ------ Original Post: So I began working on Numpy 2 support because (surprise) it doesn't seem like there will be a...
The DSSP tests are currently not working or running, mostly because of dependencies (dependent on an old version of `mkdssp`, not easily installable) This modifies the tests so they actually...
A continuation of the discussion on #1931. Currently mdtraj errors out with ugly ValueErrors if it encounters non-integer residue number/atom number. Incidentally, if you did not use your pdb as...
### Describe your issue. Since Cython 3, I am unable to cythonize if the cimports are in a certain reverse order. Only happens on Linux, not on MacOS. The paths...
**Issue Number.** Is this pull request related to any outstanding issues? If so, list the issue number. Fixes #372 , Remake of #374 Still waiting for mdtraj to support numpy...
## Issue Number #451 ## Describe the changes made Python 3.13 was released October 7th, 2024. Adding testing for python 3.13. We're obviously not ready because `mdtraj` is not python...
This issue here is to track WESTPA's Python 3.13 support. Currently, we have not tested free-threading on our repository, so please run python with GIL on at this time. Free-threading...
## Issue Number ## Describe the changes made Pulling changes to the Adaptive Voronoi binning plugin here. Citing @aadibiasi's words here: > Adaptive Voronoi binning that is currently on the...
#259 suggested that I had to comment out certain lines for `cc89`, but I also struggled with getting the `-ta` and `-Mcudalib` flags running, which was removed in recent nvhpc...