dynamics 0.1.6

Molecular dynamics
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 = "dynamics"
version = "0.1.6"
authors = ["David O'Connor <the_alchemist@fastmail.com>"]
build = "build.rs"
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "Molecular dynamics"
documentation = "https://docs.rs/dynamics"
readme = "README.md"
keywords = [
    "molecular",
    "dynamics",
    "biology",
]
categories = [
    "science::bioinformatics",
    "science::computational-biology::structural-modeling",
    "science::computational-chemistry::cheminformatics",
    "science::computational-chemistry::molecular-simulation",
]
license = "MIT"
repository = "https://github.com/David-OConnor/dynamics"

[features]
cuda = [
    "cuda_setup",
    "cudarc",
    "lin_alg/cuda",
]
cufft = ["ewald/cufft"]
encode = []
train-bin = []
vkfft = ["ewald/vkfft"]

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

[[bin]]
name = "train"
path = "src/train_params.rs"
required-features = ["train-bin"]

[[example]]
name = "lig_and_protein"
path = "examples/lig_and_protein.rs"

[[example]]
name = "minimal"
path = "examples/minimal.rs"

[dependencies.bincode]
version = "2.0.1"

[dependencies.bio_apis]
version = "0.2.4"

[dependencies.bio_files]
version = "0.4.7"

[dependencies.candle-core]
version = "0.9.1"

[dependencies.candle-nn]
version = "0.9.1"

[dependencies.cudarc]
version = "0.19.0"
features = [
    "std",
    "driver",
    "nvrtc",
    "cuda-13000",
]
optional = true
default-features = false

[dependencies.ewald]
version = "0.1.11"

[dependencies.itertools]
version = "0.14.0"

[dependencies.lazy_static]
version = "1.5.0"

[dependencies.lin_alg]
version = "1.3.11"
features = ["encode"]

[dependencies.mcubes]
version = "0.1.7"

[dependencies.na_seq]
version = "0.3.10"

[dependencies.rand]
version = "0.9.2"

[dependencies.rand_distr]
version = "0.5.1"

[dependencies.rayon]
version = "1.11.0"

[build-dependencies.cuda_setup]
version = "0.1.9"
optional = true