molar 1.2.0

Molar is a rust library for analysis of MD trajectories and molecular modeling
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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 = "2021"
name = "molar"
version = "1.2.0"
authors = ["Semen Yesylevskyy <yesint4@yahoo.com>"]
build = "build.rs"
exclude = ["tests/*.xtc"]
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "Molar is a rust library for analysis of MD trajectories and molecular modeling"
homepage = "https://github.com/yesint/molar"
documentation = "https://docs.rs/molar"
readme = "README.md"
keywords = [
    "MD",
    "science",
    "trajectory",
    "modeling",
]
categories = [
    "science",
    "simulation",
    "external-ffi-bindings",
]
license = "Artistic-2.0"
repository = "https://github.com/yesint/molar"

[package.metadata.docs.rs]
no-default-features = true

[features]
gen_bindings = ["molar_gromacs/gen_bindings"]

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

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

[[bench]]
name = "comparison_large"
path = "benches/comparison_large.rs"

[[bench]]
name = "comparison_small"
path = "benches/comparison_small.rs"

[[bench]]
name = "fit_benchmark"
path = "benches/fit_benchmark.rs"

[[bench]]
name = "within_size_bench"
path = "benches/within_size_bench.rs"

[dependencies.anyhow]
version = "1.0.100"

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

[dependencies.comfy-table]
version = "7.2"

[dependencies.compact_str]
version = "0.9.0"

[dependencies.glam]
version = "^0.25"

[dependencies.itertools]
version = "0.14.0"

[dependencies.log]
version = "0.4.29"

[dependencies.molar_gromacs]
version = "1.0.0"

[dependencies.molar_molfile]
version = "0.9.0"

[dependencies.molar_powersasa]
version = "0.9.0"

[dependencies.molly]
version = "0.5.1"

[dependencies.nalgebra]
version = ">=0.33"

[dependencies.num-traits]
version = "0.2.16"

[dependencies.peg]
version = "0.8.5"

[dependencies.rayon]
version = "1.11.0"

[dependencies.regex]
version = "1.12.2"

[dependencies.rustc-hash]
version = "2.1.0"

[dependencies.serde]
version = "1.0"
features = ["derive"]

[dependencies.sorted-vec]
version = "0.8.10"

[dependencies.sync-unsafe-cell]
version = "0.1.1"

[dependencies.thiserror]
version = "2.0.17"

[dependencies.triomphe]
version = "0.1.14"
features = ["std"]
default-features = false

[dev-dependencies.criterion]
version = "0.5"
features = ["html_reports"]