feff10-cli

Command-line interface for running FEFF10 X-ray absorption spectroscopy calculations.

Installation

cargo install feff10-cli

The binary is called feff10-rs.

Quick start

# List bundled examples
feff10-rs examples

# Copy an example to the current directory
feff10-rs examples exafs-cu

# Run a calculation
feff10-rs run feff.inp

# Validate an input file
feff10-rs validate feff.inp

# Compare output spectra
feff10-rs compare xmu.dat reference.dat

Features

• prebuilt - Skip Fortran compilation and use a prebuilt library (default for crates.io installs)

See the main project README for full documentation.