# 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 = "cp2k-rs"
version = "0.2.3"
authors = ["CP2K-RS Developers"]
build = "build.rs"
include = [
    "**/*.rs",
    "Cargo.toml",
    "README.md",
    "LICENSE",
    "NOTICE",
    "build.rs",
    "pyproject.toml",
    "libcp2k.h",
    "extensions/**",
    "cp2k_rs/licenses/**",
]
autolib = false
autobins = false
autoexamples = false
autotests = false
autobenches = false
description = "Rust bindings for CP2K with Python interface"
homepage = "https://zivgitlab.uni-muenster.de/ag-salinga/cp2k-rs"
readme = "README.md"
keywords = [
    "cp2k",
    "quantum-chemistry",
    "dft",
    "mpi",
    "python",
]
categories = [
    "science",
    "api-bindings",
]
license = "GPL-2.0-or-later"
repository = "https://zivgitlab.uni-muenster.de/ag-salinga/cp2k-rs"

[package.metadata.maturin]
name = "cp2k_rs"

[features]
bindgen = ["dep:bindgen"]
build-cp2k = ["dep:openblas-src"]
default = [
    "python",
    "bindgen",
]
extended = []
mpi = ["dep:mpi"]
python = [
    "dep:pyo3",
    "dep:numpy",
]
worker-debug = []

[lib]
name = "cp2k_rs"
crate-type = [
    "cdylib",
    "rlib",
]
path = "src/lib.rs"

[[bin]]
name = "cp2k_rs_worker"
path = "src/bin/worker.rs"
required-features = ["mpi"]

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

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

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

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

[[example]]
name = "run_and_save_npz"
path = "examples/run_and_save_npz.rs"
required-features = ["extended"]

[[example]]
name = "rust_mpi_example"
path = "examples/rust_mpi_example.rs"
required-features = ["mpi"]

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

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

[[example]]
name = "test_worker_ipc"
path = "examples/test_worker_ipc.rs"
required-features = ["mpi"]

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

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

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

[dependencies.bincode]
version = "1.3"

[dependencies.libc]
version = "0.2.148"

[dependencies.mpi]
version = "0.8"
optional = true

[dependencies.ndarray]
version = "0.17"

[dependencies.numpy]
version = "0.27"
optional = true

[dependencies.openblas-src]
version = "0.10"
features = [
    "static",
    "cblas",
]
optional = true

[dependencies.pyo3]
version = "0.27"
features = ["extension-module"]
optional = true

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

[dependencies.thiserror]
version = "2.0"

[build-dependencies.bindgen]
version = "0.72"
optional = true

[build-dependencies.num_cpus]
version = "1.16"
