Installation

Requirements

• Rust 1.75+ (for building from source)

• pixi (recommended, handles dependencies)

Building from source

git clone https://github.com/lode-org/ChemGP.git
cd ChemGP
cargo build --release

Or using pixi:

pixi run -e dev build

Running tests

cargo test -p chemgp-core

Or:

pixi run -e dev test

Optional features

The chemgp-core crate has two optional feature flags:

io

Enables file I/O through chemfiles (for .extxyz) and readcon-core (for .con files).

rgpot

Enables the RPC oracle interface through rgpot-core for connecting to external potential energy calculators.

Enable features in your Cargo.toml:

[dependencies]
chemgp-core = { version = "0.1", features = ["io", "rgpot"] }