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Release v0.3.0 (feos-org#55)
* Release v0.3.0 * update to maturin 0.13 and add release workflow for feos * fix pyproject.toml and README * new attempt at pyproject.toml * try different workflow * fixed workflows? * readd release flag and fix documentation and release workflows * and readd it for macos universal aswell * Remove references to rust compiler version
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‎.github/workflows/documentation.yml‎

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@@ -26,7 +26,7 @@ jobs:
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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 --no-sdist
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args: --release --out dist
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- name: Install module
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run: |
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pip install feos --no-index --find-links dist --force-reinstall

‎.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: --release --out dist --no-sdist
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args: --release --out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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uses: messense/maturin-action@v1
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with:
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target: x86_64
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args: --release --out dist --no-sdist
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args: --release --out dist
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- name: Build wheels - universal2
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uses: messense/maturin-action@v1
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with:
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args: --release --universal2 --out dist --no-sdist
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args: --release --universal2 --out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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uses: messense/maturin-action@v1
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with:
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target: ${{ matrix.target }}
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args: --release --out dist --no-sdist
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args: --release --out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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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 --no-sdist
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args: --release --out dist
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- name: Install module
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run: |
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pip install feos --no-index --find-links dist --force-reinstall
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with:
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github_token: ${{ secrets.GITHUB_TOKEN }}
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publish_dir: ./public
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release-crates-io:
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name: Release crates.io
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v2
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- uses: actions-rs/toolchain@v1
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with:
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profile: minimal
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toolchain: stable
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override: true
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- uses: katyo/publish-crates@v1
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with:
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registry-token: ${{ secrets.CRATES_IO_TOKEN }}

‎.github/workflows/wheels.yml‎

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with:
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python-version: 3.9
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- name: Build Wheels
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uses: messense/maturin-action@main
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uses: messense/maturin-action@v1
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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 --no-sdist --cargo-extra-args="--features python --features all_models"
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args: --release --out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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profile: minimal
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default: true
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- name: Build wheels - x86_64
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uses: messense/maturin-action@main
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uses: messense/maturin-action@v1
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with:
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target: x86_64
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args: --release --out dist --no-sdist --cargo-extra-args="--features python --features all_models"
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args: --release --out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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profile: minimal
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default: true
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- name: Build wheels - universal2
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uses: messense/maturin-action@main
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uses: messense/maturin-action@v1
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with:
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args: --release --universal2 --out dist --no-sdist --cargo-extra-args="--features python --features all_models"
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args: --release --universal2 --out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:
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profile: minimal
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default: true
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- name: Build wheels
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uses: messense/maturin-action@main
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uses: messense/maturin-action@v1
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with:
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target: ${{ matrix.target }}
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args: --release --out dist --no-sdist --cargo-extra-args="--features python --features all_models"
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args: --release --out dist
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:

‎CHANGELOG.md‎

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@@ -6,6 +6,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
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## [Unreleased]
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## [0.3.0] - 2022-09-14
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- Major restructuring of the entire `feos` project. All individual models are reunited in the `feos` crate. `feos-core` and `feos-dft` still live as individual crates within the `feos` workspace.
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## [0.2.1] - 2022-05-13
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### Fixed
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- Fixed a bug due to which the default ideal gas contribution was used for every equation of state. [#17](https://github.com/feos-org/feos/pull/17)

‎Cargo.toml‎

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[package]
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name = "feos"
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version = "0.2.1"
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version = "0.3.0"
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authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>", "Philipp Rehner <prehner@ethz.ch>"]
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edition = "2018"
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rust-version = "1.53"
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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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num-dual = "0.5"
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feos-core = { version = "0.3", path = "feos-core" }
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feos-dft = { version = "0.3", path = "feos-dft", optional = true }
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feos-derive = { path = "feos-derive" }
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feos-derive = { version = "0.1", path = "feos-derive" }
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numpy = { version = "0.16", optional = true }
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ndarray = { version = "0.15", features = ["approx"] }
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petgraph = { version = "0.6", optional = true }

‎README.md‎

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### Building from source
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To compile the code you need the Rust compiler and `maturin` installed.
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To compile the code you need the Rust compiler and `maturin` (>=0.13,<0.14) installed.
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To install the package directly into the active environment, use
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```
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maturin develop --release --cargo-extra-args="--features python"
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maturin develop --release --features python
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```
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and specify the models that you want to include in the python package as additional features, e.g.
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```
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maturin develop --release --cargo-extra-args="--features python --features pcsaft --features dft"
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maturin develop --release --features "python pcsaft dft"
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```
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for the PC-SAFT equation of state and Helmholtz energy functional. If you want to include all available models, use
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```
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maturin develop --release --cargo-extra-args="--features python --features all_models"
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maturin develop --release --features "python all_models"
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```
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To build wheels, use
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```
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maturin build --release --out dist --no-sdist --cargo-extra-args="--features python ..."
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maturin build --release --out dist --features "python ..."
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```
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## Documentation

‎feos-derive/src/dft.rs‎

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use crate::implement;
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const OPT_IMPLS: [&'static str; 4] = [
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const OPT_IMPLS: [&str; 4] = [
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"bond_lengths",
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"molar_weight",
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"fluid_parameters",
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// extract the variant name and the name of the functional,
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// i.e. PcSaft(PcSaftFunctional) will return (PcSaft, PcSaftFunctional)
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fn extract_names<'a>(variant: &'a syn::Variant) -> syn::Result<(&'a syn::Ident, &'a syn::Ident)> {
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fn extract_names(variant: &syn::Variant) -> syn::Result<(&syn::Ident, &syn::Ident)> {
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let name = &variant.ident;
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let field = if let syn::Fields::Unnamed(syn::FieldsUnnamed { ref unnamed, .. }) = variant.fields
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{
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} else {
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None
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}
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.ok_or(syn::Error::new_spanned(
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field,
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"expected HelmholtzFunctional",
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))?;
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.ok_or_else(|| syn::Error::new_spanned(field, "expected HelmholtzFunctional"))?;
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Ok((name, inner))
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}
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‎feos-derive/src/eos.rs‎

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use syn::DeriveInput;
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// possible additional traits to implement
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const OPT_IMPLS: [&'static str; 2] = ["molar_weight", "entropy_scaling"];
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const OPT_IMPLS: [&str; 2] = ["molar_weight", "entropy_scaling"];
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pub(crate) fn expand_equation_of_state(input: DeriveInput) -> syn::Result<proc_macro2::TokenStream> {
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pub(crate) fn expand_equation_of_state(
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input: DeriveInput,
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) -> syn::Result<proc_macro2::TokenStream> {
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let variants = match input.data {
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syn::Data::Enum(syn::DataEnum { ref variants, .. }) => variants,
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_ => panic!("this derive macro only works on enums"),

‎pyproject.toml‎

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[build-system]
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requires = ["maturin>=0.12,<0.13"]
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requires = ["maturin>=0.13,<0.14"]
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build-backend = "maturin"
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[tool.maturin]
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bindings = "pyo3"
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cargo-extra-args = "--features python --features all_models"
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features = ["python", "all_models"]

‎src/association/mod.rs‎

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self.tol,
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None,
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)
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.unwrap_or(D::from(std::f64::NAN))
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.unwrap_or_else(|_| D::from(std::f64::NAN))
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* state.volume
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} else {
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// association strength

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