feffit 0.1.0

Pure-Rust EXAFS toolkit — data reduction (pre-edge/normalize/AUTOBK), Fourier transforms, FEFF path fitting (feffit), and feff.inp build/run; a port of larch.xafs
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29

[package]
name = "feffit"
version = "0.1.0"
edition.workspace = true
license.workspace = true
rust-version.workspace = true
repository.workspace = true
description = "Pure-Rust EXAFS toolkit — data reduction (pre-edge/normalize/AUTOBK), Fourier transforms, FEFF path fitting (feffit), and feff.inp build/run; a port of larch.xafs"

[dependencies]
num-complex = { workspace = true }
rustfft = { workspace = true }
rayon = { workspace = true }
serde = { version = "1", features = ["derive"] }
serde_json = "1"
rusty-fitpack = "0.1.2"
nalgebra = "0.35"
# Optional pure-Rust space-group symmetry expansion (asymmetric unit + space
# group → full cell) used by the `feffinp` module's Atoms support, behind the
# `spacegroup` feature.
crystallographic-group = { version = "0.3.1", optional = true }
# In-process FEFF10 backend for the `feffrun` module, behind the `feff10`
# feature (on by default, matching the former standalone `feffrun` crate).
feff10 = { version = "0.2.2", optional = true }

[features]
default = ["feff10"]
feff10 = ["dep:feff10"]
spacegroup = ["dep:crystallographic-group"]