add analytical Jacobian and related benchmark

Ameyanagi · Nov 18, 2023 · 9b6535a · 9b6535a
1 parent 43d9491
commit 9b6535a
Show file tree

Hide file tree

Showing 10 changed files with 15,842 additions and 23 deletions.
diff --git a/Cargo.lock b/Cargo.lock
diff --git a/Cargo.toml b/Cargo.toml
@@ -18,7 +18,7 @@ levenberg-marquardt = "0.13.1"
 nalgebra = "0.32.3"
 num-complex = "0.4.3"
 polyfit-rs = "0.2.1"
-rusty-fitpack = { git = "https://github.com/mitric-lab/Rusty-FITPACK", version = "0.1.0" }
+rusty-fitpack = "0.1.1"
 rayon = "1.8.0"
 
 
@@ -42,4 +42,4 @@ name = "xas_group_benchmark_parallel"
 harness = false
 
 [profile.bench]
-debug = true
+debug = true
diff --git a/README.md b/README.md
@@ -12,6 +12,7 @@ Additionally, this project seeks to leverage Rust's ecosystem to create a genera
 
 - [x] Standard EXAFS analysis (find_e0, preedge postedge normalization, AUTOBK, FFT, IFFT)
 - [x] Parallel processing using Rayon. (For example, M1 Macbook Pro with 10 cores can process 10000 spectra in 20 seconds, which is ~x10 enhancement without parallelization. Numpy + xraylarch takes 145 seconds.)
+- [x] Optimization on AUTOBK. The AUTOBK process were optimized with providing an analytical Jacobian to speed up the minimization process by Leverberg-Marquardt algorithm.
 
 ## Future Developments
 

diff --git a/benches/flamegraph_xraylarch.svg b/benches/flamegraph_xraylarch.svg