Guillaume Fraux
Guillaume Fraux
Hey! I'm currently on vacation, but I'm happy to answer all your questions when I'm back. I should have some time the week of the 12th of August for a...
I'm back and available for a chat about this, let me know when it is convenient for you!
Thanks for contributing! Could you please add a test for this fix?
Replaced by #74
Thanks a lot for this detailed bug report! I'll have a look as soon as I find some time =)
So I just ran one benchmark with 400 000 atoms (setting the lammps box to `-60 60 -60 60 -60 60`), and I'm getting different results: MDA is taking 19.8s,...
I'm wondering if this is related to https://github.com/chemfiles/Chemfiles.jl/issues/88, where we see a large difference between the first and second read for a file due to what looks like filesystem caching....
So I finally have some time to look into this, and I'm not sure what the proper fix would be. We take the atom type from the element name, define...
Thanks! > Maybe this is a python-api issue, I haven't checked the c++ version. No, I think it is an issue at the C++ level, I found the code that...
Do you have an example file containing forces? Or can you check whether one of the existing test files in https://github.com/chemfiles/tests-data/tree/master/trr contains forces? I am not very familiar with the...