/molecular-simulation

Introduction to Molecular Simulation course project at Paris-Saclay University's HPCS master

Primary LanguageRust

Introduction to Molecular Simulation - Project

Building

Make sure you have Rust and the cargo toolchain installed.

cargo build --release

Executing

To get the available commands:

cargo run --release -- -h

Execute with a given configuration file:

cargo run --release -- --configuration particules.xyz 
# Or the shorthand:
cargo r -r -q -- -c particules.xyz

Generate the documentation:

cargo doc --open