ffcharge 0.2.0

A lightweight pure Rust library for fast, residue-based force field charge assignment (AMBER/CHARMM) in molecular modeling pipelines.
Documentation 
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[build-dependencies.csv]
version = "1.4.0"

[build-dependencies.phf_codegen]
version = "0.13.1"

[build-dependencies.serde]
features = ["derive"]
version = "1.0.228"

[dependencies.phf]
default-features = false
version = "0.13.1"

[dev-dependencies.pastey]
version = "0.2.1"

[lib]
name = "ffcharge"
path = "src/lib.rs"

[package]
authors = ["Tony Kan <tianchengkan@gmail.com>"]
autobenches = false
autobins = false
autoexamples = false
autolib = false
autotests = false
build = "build.rs"
categories = ["science", "science::bioinformatics", "simulation"]
description = "A lightweight pure Rust library for fast, residue-based force field charge assignment (AMBER/CHARMM) in molecular modeling pipelines."
edition = "2024"
keywords = ["chemistry", "partial-charges", "molecular-dynamics", "force-fields", "no-std"]
license = "MIT"
name = "ffcharge"
readme = "README.md"
repository = "https://github.com/TKanX/ffcharge"
version = "0.2.0"

[profile.release]
codegen-units = 1
lto = true
opt-level = 3
strip = true

[[test]]
name = "charge"
path = "tests/charge.rs"