Oliver Beckstein

Results 1098 comments of Oliver Beckstein

For **format**: perhaps expand its syntax along the lines of including an optional library for parsing like `gemmi|pdb` or `chemfiles|xtc` . format="|" We could introduce "*" for the file format...

How does gemmi deal with "PDB trajectories", i.e., multi-MODEL files, often with hundreds of frames? This is still the lowest common denominator for a MD trajectory, I thik...

As part of the EOSS4 performance enhancements @richardjgowers looked into fast text file readers. The [omnireader](https://github.com/MDAnalysis/omnireader) in C++ with Cython bindings was a very promising proof of principle (potential for...

> would not be in favor of neither [] nor | based syntax, and rather explicitly specify reader = ... or format = ... for the Reader. You can have...

Based on your performance comparison, I would not want to default to gemmi for PDB reading, as long as using the PDBReader produces correct results.

If it's a string then it's not a problem; I was thinking about passing a class (which you can do).

I am replying to a comment that is not present anymore > Nitin-Prata left a comment [(MDAnalysis/mdanalysis#5176)](https://github.com/MDAnalysis/mdanalysis/pull/5176#issuecomment-3649247489) > I agree that a literature justification is not necessary here. This is...

> Is it possible to allow manual conversion of units of atomic forces (and even atomic positions, energies, velocities, charges, etc.) at the point of construction of a universe? It...

@edisj and @ljwoods2 could you have a quick look at this PR and comment?

@hmacdope would you be able to shepherd this PR? If not switch it to me.