deepmd 0.1.0

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# See Cargo.toml.orig for the original contents.

[package]
edition = "2024"
rust-version = "1.87"
name = "deepmd"
version = "0.1.0"
authors = [
    "Eugene Hauptmann",
    "Nataliya Kosmyna",
]
build = false
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "DeePMD-kit deep potential models as RLX IR graph builders"
homepage = "https://github.com/eugenehp/deepmd-rs"
documentation = "https://docs.rs/deepmd"
readme = "README.md"
keywords = [
    "deepmd",
    "ml",
    "molecular-dynamics",
    "potential-energy",
    "rlx",
]
categories = [
    "science",
    "algorithms",
]
license = "GPL-3.0-only"
repository = "https://github.com/eugenehp/deepmd-rs"
resolver = "2"

[features]
ane = ["rlx-runtime/ane"]
cuda = ["rlx-runtime/cuda"]
default = []
metal = ["rlx-runtime/metal"]
mlx = ["rlx-runtime/mlx"]
wgpu = ["rlx-runtime/gpu"]

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

[[test]]
name = "debug_dpa2_repinit"
path = "tests/debug_dpa2_repinit.rs"

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

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

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

[[test]]
name = "parity_dpa1"
path = "tests/parity_dpa1.rs"

[[test]]
name = "parity_dpa2"
path = "tests/parity_dpa2.rs"

[[test]]
name = "parity_dpa2_three_body"
path = "tests/parity_dpa2_three_body.rs"

[[test]]
name = "parity_dpa3"
path = "tests/parity_dpa3.rs"

[[test]]
name = "parity_dpa3_chgspin"
path = "tests/parity_dpa3_chgspin.rs"

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

[[test]]
name = "parity_metal_dpa2"
path = "tests/parity_metal_dpa2.rs"

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

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

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

[[test]]
name = "parity_repflows_nlayers1"
path = "tests/parity_repflows_nlayers1.rs"

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

[[test]]
name = "parity_repformers_nlayers1"
path = "tests/parity_repformers_nlayers1.rs"

[[test]]
name = "parity_se_atten_v2"
path = "tests/parity_se_atten_v2.rs"

[[test]]
name = "parity_se_e2_a"
path = "tests/parity_se_e2_a.rs"

[[test]]
name = "parity_se_e2_a_ghost"
path = "tests/parity_se_e2_a_ghost.rs"

[[test]]
name = "parity_se_e2_a_nf2"
path = "tests/parity_se_e2_a_nf2.rs"

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

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

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

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

[[bench]]
name = "dp_energy_bench"
path = "benches/dp_energy_bench.rs"
harness = false

[dependencies.anyhow]
version = "1"

[dependencies.rlx-cpu]
version = "0.2.1"

[dependencies.rlx-flow]
version = "0.2.1"

[dependencies.rlx-ir]
version = "0.2.1"

[dependencies.rlx-opt]
version = "0.2.1"

[dependencies.rlx-runtime]
version = "0.2.1"
features = ["cpu"]
default-features = false

[dependencies.serde]
version = "1"
features = ["derive"]

[dependencies.serde_json]
version = "1"

[dev-dependencies.criterion]
version = "0.5"
features = ["cargo_bench_support"]
default-features = false

[dev-dependencies.rlx-driver]
version = "0.2.1"

[lints.clippy]
needless_range_loop = "allow"
too_many_arguments = "allow"

[lints.clippy.all]
level = "warn"
priority = -1

[lints.rust.unused]
level = "warn"
priority = 0