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Restructure Project (#278)
* move core, dft, derive and src to crates directory. Disabled python for now * move benchmarks back into feos crate * replace allow with expect * fix tests * dependency cleanup * add missing dev-dependency * remove extra file * new wheel module, implementations for all needed structs and enum (even if directly usable as python class) * implement DFT bindings * Fix tests in feos-core * remove last occurrences of EosError * added phase_equilibrium module * added python module to build wheel and readme * readme fix * remove python files from rust crates (except estimator) * misc cleanups to make clippy happy * revive from_json_segments * added estimator * adjust wheel workflow * use debug for non-published wheels, adjust release workflow * fix profile * make all_models the default feature for py-feos * more clippy lints * move default Python features from Cargo.toml to pyproject.toml to not confuse rust analyzer --------- Co-authored-by: Philipp Rehner <prehner@ethz.ch>
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‎.github/workflows/release.yml‎

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with:
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manylinux: auto
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command: build
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args: --profile release-lto --out dist
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args: >
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--profile release-lto
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--manifest-path py-feos/Cargo.toml
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--out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v4
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with:
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uses: PyO3/maturin-action@v1
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with:
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target: x86_64
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args: --profile release-lto --out dist
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args: >
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--profile release-lto
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--manifest-path py-feos/Cargo.toml
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--out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v4
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with:
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uses: PyO3/maturin-action@v1
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with:
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target: ${{ matrix.target }}
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args: --profile release-lto --out dist
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args: >
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--profile release-lto
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--manifest-path py-feos/Cargo.toml
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--out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v4
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‎.github/workflows/wheels.yml‎

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with:
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manylinux: auto
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command: build
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args: --release --out dist
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args: >
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--manifest-path py-feos/Cargo.toml
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--out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v4
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with:
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uses: PyO3/maturin-action@v1
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with:
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target: x86_64
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args: --release --out dist
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args: >
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--manifest-path py-feos/Cargo.toml
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--out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v4
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uses: PyO3/maturin-action@v1
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args: --release --out dist
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args: >
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--manifest-path py-feos/Cargo.toml
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--out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v4
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uses: PyO3/maturin-action@v1
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args: --release --out dist
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args: >
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--manifest-path py-feos/Cargo.toml
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--out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v4
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‎.gitignore‎

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target
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docs/_build
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docs/api/generated
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.ipynb_checkpoints
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.ipynb_checkpoints
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__pycache__
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*.so

‎Cargo.toml‎

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[package]
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name = "feos"
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[workspace]
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resolver = "2"
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members = ["crates/*", "py-feos"]
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default-members = ["crates/feos"]
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[workspace.package]
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version = "0.8.0"
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edition = "2024"
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authors = [
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"Gernot Bauer <bauer@itt.uni-stuttgart.de>",
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"Philipp Rehner <prehner@ethz.ch>",
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]
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edition = "2021"
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readme = "README.md"
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license = "MIT OR Apache-2.0"
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description = "FeOs - A framework for equations of state and classical density functional theory."
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homepage = "https://github.com/feos-org"
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repository = "https://github.com/feos-org/feos"
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keywords = [
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]
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categories = ["science"]
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[package.metadata.docs.rs]
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features = ["all_models", "rayon"]
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rustdoc-args = ["--html-in-header", "./docs-header.html"]
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[workspace]
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members = ["feos-core", "feos-dft", "feos-derive", "feos-benchmarks"]
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[lib]
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crate-type = ["rlib", "cdylib"]
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[dependencies]
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[workspace.dependencies]
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quantity = "0.10"
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num-dual = "0.11"
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feos-core = { version = "0.8", path = "feos-core" }
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feos-dft = { version = "0.8", path = "feos-dft", optional = true }
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feos-derive = { version = "0.6", path = "feos-derive" }
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numpy = { version = "0.23", optional = true }
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ndarray = { version = "0.16", features = ["approx"] }
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petgraph = { version = "0.7", optional = true }
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ndarray = "0.16"
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nalgebra = "0.33"
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thiserror = "2.0"
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conv = "0.3"
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num-traits = "0.2"
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serde = "1.0"
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serde_json = "1.0"
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indexmap = "2.0"
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rayon = { version = "1.7", optional = true }
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itertools = "0.14"
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typenum = "1.16"
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[dependencies.pyo3]
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version = "0.23"
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features = ["extension-module", "abi3", "abi3-py39"]
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optional = true
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[dev-dependencies]
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rayon = "1.5"
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petgraph = "0.8"
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rustdct = "0.7"
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rustfft = "6.0"
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libm = "0.2"
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gauss-quad = "0.2"
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approx = "0.5"
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criterion = "0.5"
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feos-core = { version = "0.8", path = "crates/feos-core" }
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feos-dft = { version = "0.8", path = "crates/feos-dft" }
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feos-derive = { version = "0.6", path = "crates/feos-derive" }
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feos = { version = "0.8", path = "crates/feos" }
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inherits = "release"
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inherits = "release"
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lto = "thin"
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codegen-units = 1
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[features]
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default = []
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dft = ["feos-dft", "petgraph"]
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estimator = []
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association = []
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pcsaft = ["association"]
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epcsaft = ["association"]
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gc_pcsaft = ["association"]
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uvtheory = []
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pets = []
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saftvrqmie = []
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saftvrmie = []
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rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
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python = [
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"pyo3",
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"numpy",
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"quantity/python_numpy",
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"feos-core/python",
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"feos-dft?/python",
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"rayon",
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]
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all_models = [
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"dft",
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"estimator",
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"pcsaft",
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"epcsaft",
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"gc_pcsaft",
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"uvtheory",
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"pets",
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"saftvrqmie",
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"saftvrmie",
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]

feos-core/CHANGELOG.md renamed to crates/feos-core/CHANGELOG.md

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‎crates/feos-core/Cargo.toml‎

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[package]
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name = "feos-core"
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edition.workspace = true
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version.workspace = true
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authors.workspace = true
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homepage.workspace = true
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license.workspace = true
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repository.workspace = true
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keywords.workspace = true
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categories.workspace = true
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description = "Core traits and functionalities for the `feos` project."
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[package.metadata.docs.rs]
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rustdoc-args = ["--html-in-header", "./docs-header.html"]
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features = ["rayon"]
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[dependencies]
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quantity = { workspace = true, features = ["ndarray"] }
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num-dual = { workspace = true, features = ["linalg"] }
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ndarray = { workspace = true }
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nalgebra = { workspace = true }
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num-traits = { workspace = true }
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thiserror = { workspace = true }
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serde = { workspace = true, features = ["derive"] }
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serde_json = { workspace = true, features = ["preserve_order"] }
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indexmap = { workspace = true, features = ["serde"] }
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rayon = { workspace = true, optional = true }
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typenum = { workspace = true }
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[dev-dependencies]
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approx = { workspace = true }
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quantity = { workspace = true, features = ["approx"] }
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[features]
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default = []
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rayon = ["dep:rayon", "ndarray/rayon"]

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