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Cargo.toml
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Cargo.toml
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[workspace]
members = ["crates/molar_bin"]
[workspace.package]
version = "0.6.0"
rust-version = "1.80"
edition = "2021"
authors = ["Semen Yesylevskyy <[email protected]>"]
license = "Artistic-2.0"
homepage = "https://github.com/yesint/molar"
repository = "https://github.com/yesint/molar"
documentation = "https://docs.rs/molar"
readme = "README.md"
keywords = ["MD", "science", "trajectory", "modeling"]
categories = ["science", "simulation", "external-ffi-bindings"]
[workspace.dependencies]
nalgebra = "0.33.0"
peg = "0.8.1"
regex = "1.11.0"
thiserror = "1.0.64"
log = "0.4.22"
cc = {version = "1.1.28", features = ["parallel"]}
[package]
name = "molar"
version.workspace = true
edition.workspace = true
authors.workspace = true
license.workspace = true
description = "Molar is a rust library for analysis of MD trajectories and molecular modeling"
homepage.workspace = true
repository.workspace = true
documentation.workspace = true
readme = "README.md"
keywords.workspace = true
categories.workspace = true
exclude = [
"tests/*.xtc",
]
[dependencies]
# Workspace member crates
molar_molfile = {path = "crates/molar_molfile", version="0.1"}
molar_xdrfile = {path = "crates/molar_xdrfile", version="0.1"}
molar_powersasa = {path = "crates/molar_powersasa", version="0.1"}
molar_gromacs = {path = "crates/molar_gromacs", version="0.2.2", optional = true}
# Normal dependencies
thiserror.workspace = true
nalgebra.workspace = true
#nalgebra-lapack.workspace = true
peg.workspace = true
regex.workspace = true
log.workspace = true
ndarray = "0.16.0"
num-traits = "0.2.16"
rayon = "1.8"
itertools = "0.13.0"
rustc-hash = "2.0.0"
sync-unsafe-cell = "0.1.1"
triomphe = {version = "0.1.14", default-features = false, features = ["std"]}
sorted-vec = "0.8.3"
#nalgebra-lapack = "0.24"
thiserror_string_context = "0.1.5"
[dev-dependencies]
criterion = { version = "0.5", features = ["html_reports"] }
anyhow = "1.0.89"
[features]
#default = ["gromacs"]
gromacs = ["dep:molar_gromacs"]
[[bench]]
name = "fit_benchmark"
harness = false
[[bench]]
name = "comparison"
harness = false
[package.metadata.docs.rs]
# Prevents CI builds from building C/C++ dependences
no-default-features = true