Guillaume Fraux

I have been thinking about this for a while, here is a request for comment (RFC) to shape it a bit more and gather feedback. The implementation of this will...

The following traits should be added: ``` rust trait Energy { // Used in monte-carlo and energy computation fn energy(&mut self, system: &System) -> f64; } trait Forces { //...

This involve several small steps: - [ ] Create a representation of impropers dihedrals in the code - [ ] Add impropers to molecules and in the molecule detection algorithm...

http://dx.doi.org/10.1080/00268979600100761

Mechanism to pass arbitrary metadata to readers/writers

1

In https://github.com/chemfiles/chemfiles/pull/453#discussion_r917272601 and a couple of other instances, I wanted to give the final user the ability to communicate metadata to the format implementation. This could be used to request...

Test on more architectures on CI

1

I have found a few issues when packaging the release of chemfiles for different architectures. It looks like Travis supports other architectures (namely ARM64 & PowerPC), so it might be...