feff10 0.1.2

Rust wrapper for FEFF10 X-ray absorption spectroscopy calculations
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feff10

Rust wrapper for FEFF10 X-ray absorption spectroscopy calculations.

Provides a safe Rust interface to the FEFF10 Fortran pipeline, including input parsing, output parsing, and pipeline orchestration.

Usage

use feff10::input::FeffInput;
use feff10::config::FeffConfigBuilder;
use feff10::pipeline::FeffPipeline;

let input = FeffInput::from_file("feff.inp")?;
let config = FeffConfigBuilder::new()
    .work_dir(".")
    .input(input)
    .build()?;

let result = FeffPipeline::new(config).run()?;
for stage in &result.stages {
    println!("{}: {:.2}s", stage.stage, stage.duration.as_secs_f64());
}

Features

  • prebuilt - Skip Fortran compilation and use a prebuilt library

See the main project README for full documentation.