[[bench]]
harness = false
name = "fit_benchmark"
[dependencies.anyhow]
version = "1.0"
[dependencies.itertools]
version = "0.12"
[dependencies.molar_gromacs]
optional = true
version = "0.2"
[dependencies.molar_molfile]
version = "0.1"
[dependencies.molar_powersasa]
version = "0.1"
[dependencies.molar_xdrfile]
version = "0.1"
[dependencies.nalgebra]
version = "0.32"
[dependencies.ndarray]
version = "0.15.6"
[dependencies.num-traits]
version = "0.2.16"
[dependencies.peg]
version = "0.8.1"
[dependencies.rayon]
version = "1.8"
[dependencies.regex]
version = "1.9.3"
[dependencies.rustc-hash]
version = "1.1"
[dependencies.sync-unsafe-cell]
version = "0.1.1"
[dependencies.triomphe]
default-features = false
features = ["std"]
version = "0.1.11"
[dev-dependencies.criterion]
features = ["html_reports"]
version = "0.5"
[features]
default = ["gromacs"]
gromacs = ["dep:molar_gromacs"]
[package]
authors = ["Semen Yesylevskyy <yesint4@yahoo.com>"]
categories = ["science", "simulation", "external-ffi-bindings"]
description = "Molar is a rust library for analysis of MD trajectories and molecular modeling"
documentation = "https://docs.rs/molar"
edition = "2021"
exclude = ["tests/*.xtc"]
homepage = "https://github.com/yesint/molar"
keywords = ["MD", "science", "trajectory", "modeling"]
license = "Artistic-2.0"
name = "molar"
readme = "README.md"
repository = "https://github.com/yesint/molar"
version = "0.3.3"
[package.metadata.docs.rs]
no-default-features = true