[package]
name = "haddock-runner"
version = "3.0.0"
edition = "2024"
authors = ["Rodrigo V. Honorato <r.vargashonorato@uu.nl>"]
description = "Run large scale HADDOCK simulations using multiple input molecules in different scenarios"
license = "Apache-2.0"
repository = "https://github.com/haddocking/haddock-runner"
readme = "README.md"
keywords = [
  "haddock",
  "molecular-docking",
  "bioinformatics",
  "benchmark",
  "structural-biology",
]
categories = ["science", "command-line-utilities"]
rust-version = "1.92"
exclude = [".*", "docs/"]

[dependencies]
chrono = "0.4"
anyhow = "1.0"
serde = { version = "1.0", features = ["derive"] }
serde_yaml = "0.9"
indexmap = { version = "2.14.0", features = ["serde"] }
regex = "1.12.3"
tempfile = "3.27.0"
itertools = "0.14"
md-5 = "0.10"
serde_json = "1.0"
log = "0.4"
env_logger = "0.11"
indicatif = "0.18"
clap = { version = "4.5", features = ["derive"] }
toml = "0.8"

[dev-dependencies]
criterion = "0.8"

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