faunus-rs

Cargo workspace for co-developing the following Rust crates:

Crate	Description
faunus	Molecular simulation framework
coulomb	Electrolytes and electrostatic interactions
interatomic	Inter-particle interactions
icotable	Icosphere-based 6D angular lookup tables
duello	Osmotic second virial coefficients and dissociation constants
cgkitten	Coarse-grained protein structures with Monte Carlo titration

Looking for faunus? The faunus crate lives in the faunus/ subdirectory.

Getting started

Clone with submodules:

git clone --recurse-submodules https://github.com/mlund/faunus-rs.git
cd faunus-rs

If you already cloned without --recurse-submodules:

git submodule update --init

Then build the entire workspace:

cargo build

Pushing over SSH

Submodule URLs use HTTPS so that cloning works without authentication. To push over SSH, add this to your ~/.gitconfig:

[url "git@github.com:"]
    pushInsteadOf = https://github.com/

Why a workspace?

The crates in this workspace depend on each other. The workspace Cargo.toml uses [patch] sections to redirect git and crates.io dependencies to local paths, so changes in one crate are immediately visible to its dependents without publishing or pushing first.

Each crate is published to crates.io individually and can be used independently — the workspace is a development convenience, not a requirement for end users.

License

See individual crate directories for license information.