Installation

Prerequisites

Rust 1.70 or later — install from rustup.rs
One or more QM programs: Gaussian 16 (recommended) or ORCA 5+

Building from Source

# Clone the repository
git clone https://github.com/lenhanpham/OpenMECP.git
cd OpenMECP

# Build optimized release binary
cargo build --release

# The binary is placed at:
#   target/release/omecp

Installing the Binary

Copy the binary to a directory on your PATH:

# Linux / macOS
cp target/release/omecp ~/.local/bin/
chmod 700 ~/.local/bin/omecp

# Or to a system-wide location (requires sudo)
sudo cp target/release/omecp /usr/local/bin/

On HPC systems, copy the binary to a personal bin/ directory and export it in your shell profile or job script:

export PATH="$HOME/bin:$PATH"

Verifying the Installation

omecp --help

You should see the OpenMECP help output listing all available options and topics.

HPC Setup

On HPC clusters, add the following to your job submission script:

# Load your QM program module
module load gaussian/g16   # or: module load orca/5.0

# Export the directory containing omecp
export PATH="/path/to/your/bin:$PATH"

# Run the calculation
omecp input.inp > output.log

Building Documentation Locally

# Install mdBook
cargo install mdbook

# Build and serve the documentation
mdbook serve docs

Open http://localhost:3000 in your browser.

Building API Reference Locally

cargo doc --no-deps --open

OpenMECP Documentation