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Merged
g-bauer merged 8 commits into from
Jul 23, 2026
Merged

Pyodide wheel #368

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1382860
prepare for pyodide wheel, make rayon, 3D DFT classes and sqlite opti…
g-bauer Jun 29, 2026
adc3154
Restructured features, updated gh-actions, added emscripten workflows
g-bauer Jul 22, 2026
c1c2d0d
Remove rayon gate for PairCorrelation
g-bauer Jul 22, 2026
7631633
...and properly expose/gate the solvation structures
g-bauer Jul 22, 2026
852e4de
Change to lto build for emscripten wheel
g-bauer Jul 22, 2026
fe9f092
Remove sqlite dependency from py-feos
g-bauer Jul 22, 2026
1327de1
Remove pyodide test from workflow
g-bauer Jul 22, 2026
248b993
Remove pyodide test from release workflow
g-bauer Jul 22, 2026
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10 changes: 5 additions & 5 deletions .github/workflows/documentation.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,9 +10,9 @@ jobs:
build-documentation:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7
- name: Setup python
uses: actions/setup-python@v5
uses: actions/setup-python@v7
with:
python-version: 3.14
- name: Install pandoc
Expand All @@ -33,7 +33,7 @@ jobs:
- name: Build documentation
run: sphinx-build docs/ public/ -b html
- name: Upload artifacts
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: documentation
path: public
Expand All @@ -43,12 +43,12 @@ jobs:
runs-on: ubuntu-latest
steps:
- name: Download artifacts
uses: actions/download-artifact@v4
uses: actions/download-artifact@v8
with:
name: documentation
path: public
- name: Deploy documentation to gh-pages
uses: peaceiris/actions-gh-pages@v3
uses: peaceiris/actions-gh-pages@v4
with:
github_token: ${{ secrets.GITHUB_TOKEN }}
publish_dir: ./public
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75 changes: 59 additions & 16 deletions .github/workflows/release.yml
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Expand Up @@ -8,8 +8,8 @@ jobs:
linux:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
- name: Build Wheels
Expand All @@ -21,16 +21,16 @@ jobs:
--manifest-path py-feos/Cargo.toml
--out dist
- name: Upload wheels
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: wheel-linux-x86_64
path: dist

macos-x86_64:
runs-on: macos-14
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
architecture: x64
Expand All @@ -43,15 +43,15 @@ jobs:
--manifest-path py-feos/Cargo.toml
--out dist
- name: Upload wheels
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: wheel-macos-x86_64
path: dist
macos-aarch64:
runs-on: macos-14
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
architecture: arm64
Expand All @@ -64,7 +64,7 @@ jobs:
--manifest-path py-feos/Cargo.toml
--out dist
- name: Upload wheels
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: wheel-aarch64-apple-darwin
path: dist
Expand All @@ -74,8 +74,8 @@ jobs:
matrix:
target: [x64, x86]
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
architecture: ${{ matrix.target }}
Expand All @@ -88,22 +88,65 @@ jobs:
--manifest-path py-feos/Cargo.toml
--out dist
- name: Upload wheels
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: wheel-${{ matrix.target }}
path: dist

emscripten:
# Pyodide 314.x uses Python 3.14, Emscripten 5.0.3, and Rust 1.93.0.
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
- name: Install pyodide-build
run: pip install "pyodide-build>=0.35,<0.36"
- name: Get Pyodide configuration
id: pyodide-config
run: |
pyodide xbuildenv install
echo "rust-toolchain=$(pyodide config get rust_toolchain)" >> "$GITHUB_OUTPUT"
echo "emscripten-version=$(pyodide config get emscripten_version)" >> "$GITHUB_OUTPUT"
echo "pyodide-abi-version=$(pyodide config get pyodide_abi_version)" >> "$GITHUB_OUTPUT"
echo "rustflags=$(pyodide config get rustflags)" >> "$GITHUB_OUTPUT"
- uses: emscripten-core/setup-emsdk@v16
with:
version: ${{ steps.pyodide-config.outputs.emscripten-version }}
- name: Build wheel
uses: PyO3/maturin-action@v1
env:
CARGO_TARGET_WASM32_UNKNOWN_EMSCRIPTEN_RUSTFLAGS: ${{ steps.pyodide-config.outputs.rustflags }}
MATURIN_PYEMSCRIPTEN_PLATFORM_VERSION: ${{ steps.pyodide-config.outputs.pyodide-abi-version }}
with:
target: wasm32-unknown-emscripten
rust-toolchain: ${{ steps.pyodide-config.outputs.rust-toolchain }}
args: >
--profile release-lto
--manifest-path py-feos/Cargo.toml
--out dist
--no-default-features
--features emscripten_wheel
-i 3.14
- name: Upload wheels
uses: actions/upload-artifact@v7
with:
name: wheel-emscripten-wasm32
path: dist
if-no-files-found: error

deploy-pypi:
name: Publish wheels to PyPI and TestPyPI
runs-on: ubuntu-latest
needs: [linux, windows, macos-x86_64, macos-aarch64]
needs: [linux, windows, macos-x86_64, macos-aarch64, emscripten]
steps:
- uses: actions/download-artifact@v4
- uses: actions/download-artifact@v8
with:
pattern: wheel-*
path: wheels
merge-multiple: true
- uses: actions/setup-python@v5
- uses: actions/setup-python@v7
with:
python-version: 3.14
- name: Publish to PyPi
Expand All @@ -118,6 +161,6 @@ jobs:
name: Release crates.io
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7
- uses: dtolnay/rust-toolchain@stable
- run: cargo publish --workspace --exclude py_feos --token ${{ secrets.CRATES_IO_TOKEN }}
10 changes: 5 additions & 5 deletions .github/workflows/test.yml
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Expand Up @@ -17,7 +17,7 @@ jobs:
matrix:
crate: [feos-core, feos-dft]
steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7
- name: Build
run: cargo build --release -p ${{ matrix.crate }}
- name: Run tests
Expand All @@ -26,8 +26,8 @@ jobs:
test_python_bindings:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
- name: Build
Expand All @@ -43,7 +43,7 @@ jobs:
model: [pcsaft, epcsaft, gc_pcsaft, pets, uvtheory, saftvrqmie, saftvrmie, multiparameter]

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7
- name: Build
run: cargo build --release --features ${{ matrix.model }}
- name: Run tests
Expand All @@ -57,7 +57,7 @@ jobs:
model: [pcsaft, gc_pcsaft]

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7
- name: Build
run: cargo build --release --features "${{ matrix.model }} dft"
- name: Run tests
Expand Down
67 changes: 55 additions & 12 deletions .github/workflows/wheels.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -8,8 +8,8 @@ jobs:
linux:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
- name: Build Wheels
Expand All @@ -20,15 +20,15 @@ jobs:
--manifest-path py-feos/Cargo.toml
--out dist
- name: Upload wheels
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: wheel-linux-x86_64
path: dist
macos-x86_64:
runs-on: macos-14
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
architecture: x64
Expand All @@ -40,15 +40,15 @@ jobs:
--manifest-path py-feos/Cargo.toml
--out dist
- name: Upload wheels
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: wheel-macos-x86_64
path: dist
macos-aarch64:
runs-on: macos-14
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
architecture: arm64
Expand All @@ -60,15 +60,15 @@ jobs:
--manifest-path py-feos/Cargo.toml
--out dist
- name: Upload wheels
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: wheel-aarch64-apple-darwin
path: dist
windows:
runs-on: windows-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
architecture: x64
Expand All @@ -80,7 +80,50 @@ jobs:
--manifest-path py-feos/Cargo.toml
--out dist
- name: Upload wheels
uses: actions/upload-artifact@v4
uses: actions/upload-artifact@v7
with:
name: wheel-windows-x86_64
path: dist

emscripten:
# Pyodide 314.x uses Python 3.14, Emscripten 5.0.3, and Rust 1.93.0.
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v7
- uses: actions/setup-python@v7
with:
python-version: 3.14
- name: Install pyodide-build
run: pip install "pyodide-build>=0.35,<0.36"
- name: Get Pyodide configuration
id: pyodide-config
run: |
pyodide xbuildenv install
echo "rust-toolchain=$(pyodide config get rust_toolchain)" >> "$GITHUB_OUTPUT"
echo "emscripten-version=$(pyodide config get emscripten_version)" >> "$GITHUB_OUTPUT"
echo "pyodide-abi-version=$(pyodide config get pyodide_abi_version)" >> "$GITHUB_OUTPUT"
echo "rustflags=$(pyodide config get rustflags)" >> "$GITHUB_OUTPUT"
- uses: emscripten-core/setup-emsdk@v16
with:
version: ${{ steps.pyodide-config.outputs.emscripten-version }}
- name: Build wheel
uses: PyO3/maturin-action@v1
env:
CARGO_TARGET_WASM32_UNKNOWN_EMSCRIPTEN_RUSTFLAGS: ${{ steps.pyodide-config.outputs.rustflags }}
MATURIN_PYEMSCRIPTEN_PLATFORM_VERSION: ${{ steps.pyodide-config.outputs.pyodide-abi-version }}
with:
target: wasm32-unknown-emscripten
rust-toolchain: ${{ steps.pyodide-config.outputs.rust-toolchain }}
args: >
--release
--manifest-path py-feos/Cargo.toml
--out dist
--no-default-features
--features emscripten_wheel
-i 3.14
- name: Upload wheels
uses: actions/upload-artifact@v7
with:
name: wheel-emscripten-wasm32
path: dist
if-no-files-found: error
5 changes: 3 additions & 2 deletions README.md
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Expand Up @@ -136,7 +136,7 @@ cd py-feos
maturin develop --release
```

which uses the `python` and `all_models` feature as specified in the `pyproject.toml` file.
which uses the `wheel` feature collection specified in the `pyproject.toml` file.

Alternatively, you can specify the models or features that you want to include in the python package explicitly, e.g.

Expand All @@ -152,7 +152,8 @@ To build wheels including link-time optimization (LTO), use
maturin build --profile="release-lto"
```

which will use the `python` and `all_models` features specified in the `pyproject.toml` file.
which will use the `wheel` feature collection specified in the `pyproject.toml` file.
The `emscripten_wheel` collection provides the same models and AD support for Pyodide while omitting incompatible features (such as Rayon, SQLite, and the Rayon-dependent 3D DFT classes).
Use the following command to build a wheel with specific features:

```
Expand Down
25 changes: 22 additions & 3 deletions crates/feos-core/src/parameter/database.rs
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Expand Up @@ -6,6 +6,26 @@ use rusqlite::{Connection, ToSql, params_from_iter};
use serde::de::DeserializeOwned;
use std::path::Path;

/// Load pure and binary parameter records from a SQLite database.
#[allow(clippy::type_complexity, clippy::allow_attributes)]
pub fn records_from_database<P, B, A, F, S>(
substances: &[S],
file: F,
identifier_option: IdentifierOption,
) -> FeosResult<(Vec<PureRecord<P, A>>, Vec<BinaryRecord<usize, B, A>>)>
where
F: AsRef<Path>,
S: ToSql,
P: DeserializeOwned,
B: DeserializeOwned,
A: DeserializeOwned,
{
let conn = Connection::open(file)?;
let pure_records = PureRecord::from_database(substances, &conn, identifier_option)?;
let binary_records = BinaryRecord::from_database(substances, &conn, identifier_option)?;
Ok((pure_records, binary_records))
}

impl<P: Clone, B: Clone, A: CombiningRule<P> + Clone> Parameters<P, B, A> {
pub fn from_database<F, S>(
substances: &[S],
Expand All @@ -19,9 +39,8 @@ impl<P: Clone, B: Clone, A: CombiningRule<P> + Clone> Parameters<P, B, A> {
B: DeserializeOwned + Clone,
A: DeserializeOwned + Clone,
{
let conn = Connection::open(file)?;
let pure_records = PureRecord::from_database(substances, &conn, identifier_option)?;
let binary_records = BinaryRecord::from_database(substances, &conn, identifier_option)?;
let (pure_records, binary_records) =
records_from_database(substances, file, identifier_option)?;
Self::new(pure_records, binary_records)
}
}
Expand Down
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