Command Line Interface (CLI)

Command Line Interface

FBTK provides two powerful, statically-built binary tools that allow you to operate directly from the shell without writing Python code. These tools execute in parallel using 4 threads by default.

Installation (Standalone Binaries)

In addition to the Python library, we provide pre-built executables for major platforms (Linux / macOS / Windows). These allow you to use FBTK instantly without worrying about Python dependencies.

# Example: Download and setup for Linux
wget https://github.com/user/fbtk/releases/latest/download/fbtk-linux-x64.tar.gz
tar -xzf fbtk-linux-x64.tar.gz
chmod +x fbtk-build fbtk-analyze
mv fbtk-build fbtk-analyze ~/bin/  # Move to a directory in your PATH

fbtk-build: System Construction from Recipes

Build molecular systems and export structures based on a YAML recipe file.

# Basic usage
fbtk-build --recipe recipe.yaml --output system.mol2

# Run structure relaxation after building
fbtk-build --recipe recipe.yaml --relax --output relaxed.mol2

# Specify number of threads
fbtk-build --recipe recipe.yaml --threads 8 --output system.mol2

fbtk-analyze: High-Speed Analysis Pipeline

Load LAMMPS dump files and analyze specific atom groups at high speed.

Radial Distribution Function (RDF)

# Compute correlation between Type 1 and Type 2 atoms
fbtk-analyze rdf traj.dump --query "type 1 with type 2" --output rdf.dat

# Selection using atom indices
fbtk-analyze rdf traj.dump --query "index 1 to 100 with type 3" --rmax 15.0

Mean Squared Displacement (MSD)

# Analyze diffusion for Type 1 atoms (dt=1000 fs)
fbtk-analyze msd traj.dump --query "type 1" --dt 1000.0 --output msd.dat

Controlling Parallelism via Environment Variables

Similar to the Python library, you can control the number of threads globally using the RAYON_NUM_THREADS environment variable.

export RAYON_NUM_THREADS=16
fbtk-build --recipe recipe.yaml --output system.mol2