ffcharge 0.2.1

A lightweight pure Rust library for fast, residue-based force field charge assignment (AMBER/CHARMM) in molecular modeling pipelines.
Documentation 
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# THIS FILE IS AUTOMATICALLY GENERATED BY CARGO
#
# When uploading crates to the registry Cargo will automatically
# "normalize" Cargo.toml files for maximal compatibility
# with all versions of Cargo and also rewrite `path` dependencies
# to registry (e.g., crates.io) dependencies.
#
# If you are reading this file be aware that the original Cargo.toml
# will likely look very different (and much more reasonable).
# See Cargo.toml.orig for the original contents.

[package]
edition = "2024"
name = "ffcharge"
version = "0.2.1"
authors = ["Tony Kan <tianchengkan@gmail.com>"]
build = "build.rs"
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "A lightweight pure Rust library for fast, residue-based force field charge assignment (AMBER/CHARMM) in molecular modeling pipelines."
readme = "README.md"
keywords = [
    "chemistry",
    "partial-charges",
    "molecular-dynamics",
    "force-fields",
    "no-std",
]
categories = [
    "science::computational-chemistry::molecular-simulation",
    "no-std",
]
license = "MIT"
repository = "https://github.com/TKanX/ffcharge"

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

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

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

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

[build-dependencies.csv]
version = "1.4.0"

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

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

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