Research software

Most of the software I write are available in my Github profile. Everything there is open source, and external contributions are always welcome!

Chemfiles is a library providing functions to read and write a variety of trajectory and structure formats. It allows to do format conversions between incompatible software, and to write analysis algorithms independently of the file format. It provides an intuitive and well-documented developer interface, usable from multiple languages: C, C++, Fortran, Python, Julia and Rust.

Various ready-to-use analysis algorithms are implemented in the cfiles project, using Chemfiles to read the corresponding trajectories.

Lumol is an attempt to write a molecular simulation engine which is:

  1. flexible;
  2. extendable;
  3. reliable;
  4. easy to use.

It currently supports molecules simulations using Monte-Carlo and Molecular dynamics in various thermodynamic ensembles.