Code organization

The code is organized in three main products, each in a separate directory:

• featomic/ contains the main Rust implementation of all calculators, and the corresponding unit and regression tests;

• featomic-torch/ contains the TorchScript bindings to featomic, written in C++;

• python/ contains the Python interface to featomic and featomic-torch, and the corresponding tests

Finally, docs/ contains the documentation for everything related to featomic.

The main featomic crate

Inside the main featomic crate, the following code organization is used:

• featomic/benches: benchmarks of the code on some simple systems;

• featomic/tests: regression tests for all calculators;

• featomic/src/system/: definition of everything related to systems: UnitCell, the System trait and SimpleSystem implementation;

• featomic/src/calculator.rs: convenience wrapper around implementations of CalculatorBase that setup everything before a calculation;

• featomic/src/calculators/: definition of the CalculatorBase trait and various implementations of this trait;