cheq 0.5.1

A pure Rust library and CLI for fast, dynamic partial charge calculation via the QEq method.
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 = "cheq"
version = "0.5.1"
authors = [
    "Tony Kan <tonykan@caltech.edu>",
    "William A. Goddard III <wag@caltech.edu>",
]
build = false
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "A pure Rust library and CLI for fast, dynamic partial charge calculation via the QEq method."
readme = "README.md"
keywords = [
    "chemistry",
    "qeq",
    "partial-charges",
    "force-fields",
    "molecular-dynamics",
]
categories = [
    "science::computational-chemistry::molecular-simulation",
    "science::computational-chemistry::electronic-structure",
    "command-line-utilities",
]
license = "MIT"
repository = "https://github.com/caltechmsc/cheq"

[features]
cli = [
    "dep:clap",
    "dep:prettytable-rs",
    "dep:indicatif",
]
default = ["cli"]

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

[[bin]]
name = "cheq"
path = "src/bin/main.rs"
required-features = ["cli"]

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

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

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

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

[dependencies.clap]
version = "4.5.53"
features = ["derive"]
optional = true

[dependencies.faer]
version = "0.23.2"

[dependencies.indicatif]
version = "0.18.3"
optional = true

[dependencies.libm]
version = "0.2.8"

[dependencies.prettytable-rs]
version = "0.10.0"
optional = true

[dependencies.rayon]
version = "1.11.0"

[dependencies.serde]
version = "1.0.188"
features = ["derive"]

[dependencies.sto-ns]
version = "0.1.1"

[dependencies.thiserror]
version = "2.0.17"

[dependencies.toml]
version = "0.9.8"

[dev-dependencies.approx]
version = "0.5.1"

[dev-dependencies.tempfile]
version = "3.23.0"

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