Sire is a well established foundational package for other software, such as BioSimSpace.

It hasn’t had many major changes since active development switched over to BioSimSpace. We plan now to make Sire easier to use. We will do this by adding lots of tutorials, and simplifying the API so that it is easier to do what you want, without having to learn a lot of classes.

Sire does have a few rough edges. These reflect its history as a prototyping code, in which many new molecular simulation ideas were developed and deployed over 10-15 years. Our plan now is to smooth those rough edges, and work to clean away dead code or little-used functionality.

This should leave Sire as an excellent tool for loading, editing, manipulating and performing calculations on molecules. We will retain the molecular simulation parts, as these may be useful for someone in the future. But, predominantly, we will focus Sire as a flexible and powerful tool for loading and manipulating molecules, and as a useful companion tool to BioSimSpace.

If you would like to suggest features that should be added to the roadmap then please raise a feature request here.

More details about individual feature branches, which contain the new features being actively worked on, is available on the GitHub issues page.