Getting Started

Prerequisites

• Rust 1.85 or newer
• AMBER output files
  • Currently, the parser only support AMBER output files. More are coming.

The repository is a normal Cargo package and can be built and tested with standard Rust tooling.

Build the package

cargo build

Run tests

cargo test

Build the CLI binary

cargo build --release

Run the top-level examples

cargo run --example amber_ti -- 300 ./fixtures/amber/acetamide_tiny/\*/acetamide.prod.out

cargo run --example amber_mbar -- 300 ./fixtures/amber/acetamide_tiny/\*/acetamide.prod.out

Build this book

This documentation uses mdBook.

Install it once:

cargo install mdbook

Preview the docs locally:

mdbook serve docs

Build static HTML:

mdbook build docs