Guillaume Fraux

> However, the custom bond type to integer bond type is one-to-one mapping, but the add_bond API is per-bond type mapping. For example, if 1-2 and 1-3 both bond type...

This is a strange error. We did change the binary reader code to use mmap by default, since it is faster, but seems like it is failing for you. Which...

So I just did a fresh install of Windows + WSL, and the code you shared worked fine for me. Are you working inside your UNIX home folder? Could you...

Are you using WSL 1 by any chance (see https://linuxhint.com/check-wsl-version/ for how to check the WSL version)? There is a very similar issue there: https://github.com/microsoft/WSL/issues/3451 that seems to only apply...

Right. In the case there is not much we can do on our side. The core of the issue is that WSL1 has a bug in its mmap implementation. We...

That's a good idea! We would need to implement #454 first, but here is another use case for arbitrary metadata.

So currently chemfiles guesses angles/dihedrals/impropers from the list of bonds, and do not have a way to set these to arbitrary values. You can get the guessed list from the...

Right, so you are taking about angle/... **type**, not the indexes of the atoms inside the angle/.... That's not handled by chemfiles in any way currently; instead when writing LAMMPS...

Before making large changes, I'd like to understand the exact use case you have. Do you want to read files and map angle types? Write files controlling the angle type?...

So just to be clear: you have somewhere the list of angle types, and you want to give these to chemfiles when writing a LAMMPS file for a new structure,...