Announcing chemfiles 0.8


We are very happy to announce the release of the 0.8.0 version of Chemfiles. Chemfiles is a C++ library providing write and read access to chemistry file formats. Chemfiles also has bindings to other languages and can be used from C, Fortran, Python, Julia and Rust.

If you don’t know Chemfiles, you can learn more about why we are writing it, what problem it solves and what are some of its use cases here.

You can download and install this release from your favorite package manager:

# conda
conda install -c conda-forge chemfiles

# pip
pip install chemfiles

# cargo
[dependencies]
chemfiles = "0.8"

# Julia Pkg
> Pkg.add("Chemfiles")

We also have pre-built binaries for various Linux distributions in OpenSuse build service, and code source is available on Github.

chemfiles logo

What’s new in version 0.8

We added support for four new formats: LAMMPS data files, Tinker .arc files (also called tinker XYZ format), MOL2 files and Molden files. LAMMPS Data files are used to specify starting configuration for the LAMMPS molecular dynamics package, and .arc files are used as input and output by the Tinker familly of molecular dynamics software. Molden is a software for visualizing the output from quantum calculations, and a lot of ab initio software support creating Molden files.

We also switched from Mozilla Public License to BSD license, in ordre to make it easier to use chemfiles in all projects, commercial and open source.

Chemfiles also gained support for storing and retrieving arbitrary properties on atoms and frames. Properties are values associated with a name and an atom/a frame. For example, the forces acting on an atom or its beta factors can be atomic properties, while the author or the instrument used to generate a file can be set as Frame properties. These properties will help keeping the interface of Chemfiles small and easy to use, by having a single way to specify any additional data that can be in a specific format.

This release also adds support for reading configuration files (by default located in .chemfilesrc). For now, only type renaming is implemented in the configuration files, but new features are coming! Type renaming is useful for some formats where numbers (2, 4, 5) or long strings (Hw, Ca1, Oxc) are used instead of actual atomic types (H, C, O). As Chemfiles uses the atomic types to get the radii and assign bonds, type renaming allow chemfiles to get the right type and perform bonds detections or files conversion.

This release would not have been possible without many contributors, both to the core C++ library and the languages bindings! Many thanks to all of them: @pgbarletta, @lscalfi, @frodofine and @g-bauer.

You too can contribute to chemfiles! All backgrounds and skills are welcomed and needed, from documentation improvements to C++ code changes. Testing chemfiles and giving your feedback is very valuable too.

Going further

To learn more, you can go the website, to the Github page of the project, or the the chat room. See you soon with the chemfiles project!