dynamics 0.1.4

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

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

[dependencies.bincode]
version = "2.0.1"

[dependencies.bio_apis]
version = "0.1.12"

[dependencies.bio_files]
version = "0.3.8"

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

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

[dependencies.ewald]
version = "0.1.10"

[dependencies.itertools]
version = "0.14.0"

[dependencies.lazy_static]
version = "1.5.0"

[dependencies.lin_alg]
version = "1.3.11"

[dependencies.mcubes]
version = "0.1.7"

[dependencies.na_seq]
version = "0.3.9"

[dependencies.rand]
version = "0.9.2"

[dependencies.rand_distr]
version = "0.5.1"

[dependencies.rayon]
version = "1.11.0"

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

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

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

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

[package]
authors = ["David O'Connor <the_alchemist@fastmail.com>"]
autobenches = false
autobins = false
autoexamples = false
autolib = false
autotests = false
build = "build.rs"
categories = ["science", "science::bioinformatics", "science::bioinformatics::genomics", "science::bioinformatics::proteomics", "science::bioinformatics::sequence-analysis"]
description = "Molecular dynamics"
documentation = "https://docs.rs/dynamics"
edition = "2024"
keywords = ["molecular", "dynamics", "biology"]
license = "MIT"
name = "dynamics"
readme = "README.md"
repository = "https://github.com/David-OConnor/dynamics"
version = "0.1.4"

[target.'cfg(not(target_os = "windows"))'.dependencies.cudarc]
default-features = false
features = ["std", "driver", "nvrtc", "dynamic-linking", "cuda-13000"]
optional = true
version = "0.18.1"

[target.'cfg(target_os = "windows")'.dependencies.cudarc]
default-features = false
features = ["std", "driver", "nvrtc", "dynamic-linking", "cuda-13000"]
optional = true
version = "0.18.1"