Installation

Without optional features, RustBCA should compile with one command using rustup/cargo on Windows, MacOS, and Linux systems. HDF5 has been tested on Windows, but HDF5 1.10.6 must be used.

Installation

Manual Dependences:

• rustup, the Rust toolchain (includes cargo, the Rust package manager, rustc, the Rust compiler, and more).

Automatic Dependencies:

• see Cargo.toml for a complete list

Installation instructions (on most systems) After installing rustup:

git clone https://github.com/lcpp-org/RustBCA
cd RustBCA
cargo build --release

Optional Dependencies (I recommend you start without these until you know you need them):

• HDF5 libraries
• rcpr: https://github.com/drobnyjt/rcpr the CPR and polynomial rootfinder, required for using attractive-repulsive interaction potentials such as Lennard-Jones or Morse
• Python 3.6+
• Numpy, Matplotlib, toml, Shapely, scipy

Instructions for Ubuntu 18.04 LTS:

1. Install curl, apt-get install curl
2. Install rustup, the Rust toolchain (includes rustc, the compiler, and cargo, the package manager) from https://rustup.rs/, by running: curl --proto '=https' --tlsv1.2 -sSf https://sh.rustup.rs | sh and following onscreen instructions
3. Build RustBCA:

• git clone https://github.com/lcpp-org/rustBCA
• cd rustBCA
• cargo build --release will build the code with optimizations in target/release/

4. input.toml is the default input file -- see Usage for more information
5. cargo test will run all required tests
6. cargo run --release examples/layered_geometry.toml will run a basic simulation of 2 keV helium on a layered TiO2-Al-Si target.

Optional dependencies

7. Optional: install Python 3.6+ (this comes natively in Ubuntu 18.04) for manipulating input files
8. Optional: Install pip for Python-3, apt-get install python3-pip to install the Python package manager
9. Optional: Install Python libraries for making/manipulating rustbca input files, python3 -m pip install numpy matplotlib shapely scipy
10. Optional: Install toml library:

python3 -m pip install toml

11. Optional: Build RustBCA with optional dependencies: python bindings, hdf5, and/or rcpr:

• cargo build --release --features hdf5_input
• cargo build --release --features cpr_rootfinder
• cargo build --release --features python

12. Optional: cargo test --features cpr_rootfinder will run all required and optional tests for CPR and polynomial rootfinder