Librint

Librint is a library for computing molecular integrals. It is written in Rust and uses Enzyme for automatic differentiation.

Rust compilation with Enzyme

Enzyme build:

$ RUSTFLAGS="-Z autodiff=Enable,LooseTypes" cargo +enzyme build --release

To run simple.rs:

./target/release/simple <file>

File can be any .txt file from the molecules folder example:

$ ./target/release/simple molecules/h2/sto3g.txt

Python interface

We are using uv, to install,

curl -LsSf https://astral.sh/uv/install.sh | sh

then run

uv sync