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prehnerg-bauer
prehner
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Restructure FeOs project (#18)
* Add FC-SAFT equation of state * Restructure FeOs project * remove references to fcsaft for now * added uv-theory * add gc-pcsaft eos * add PeTS * Update READMEs * add tests and workflow for tests * Test workflow without DFT * rename and optimize test workflow * add tests for base crates and dft * fix features for wheel workflows * fix cargo command syntax * split macos in separate jobs * add release workflows for feos-core and feos-dft * did not save file the last time around * updated documentation * add parameters and examples from feos-pcsaft * add cargo flag for docs.rs * ignore deprecated tests in pets * update pyproject.toml * update README.md * renamed fit module back to estimator * fix imports Co-authored-by: Gernot Bauer <gernotbauer85@googlemail.com>
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‎.github/workflows/release_core.yml‎

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name: Release feos-core
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on:
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push:
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tags: ["feos-core-v*"]
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jobs:
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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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defaults:
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run:
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working-directory: ./feos-core
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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: actions-rs/cargo@v1
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with:
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command: login
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args: ${{ secrets.CRATES_IO_TOKEN }}
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- uses: actions-rs/cargo@v1
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with:
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command: publish

‎.github/workflows/release_dft.yml‎

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name: Release feos-dft
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on:
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push:
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tags: ["feos-dft-v*"]
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jobs:
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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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defaults:
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run:
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working-directory: ./feos-dft
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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: actions-rs/cargo@v1
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with:
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command: login
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args: ${{ secrets.CRATES_IO_TOKEN }}
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- uses: actions-rs/cargo@v1
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with:
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command: publish

‎.github/workflows/test.yml‎

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name: Test
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on:
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push:
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branches: [main]
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pull_request:
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branches: [main]
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env:
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CARGO_TERM_COLOR: always
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jobs:
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test_crates:
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runs-on: ubuntu-latest
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strategy:
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fail-fast: false
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matrix:
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crate: [feos-core, feos-dft]
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steps:
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- uses: actions/checkout@v3
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- name: Build
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run: cargo build --release -p ${{ matrix.crate }}
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- name: Run tests
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run: cargo test --release -p ${{ matrix.crate }}
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test_models:
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runs-on: ubuntu-latest
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strategy:
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fail-fast: false
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matrix:
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model: [pcsaft, gc_pcsaft, pets, uvtheory]
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steps:
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- uses: actions/checkout@v3
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- name: Build
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run: cargo build --release --features ${{ matrix.model }}
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- name: Run tests
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run: cargo test --release --features ${{ matrix.model }}
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test_models_dft:
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runs-on: ubuntu-latest
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strategy:
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fail-fast: false
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matrix:
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model: [pcsaft, gc_pcsaft]
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steps:
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- uses: actions/checkout@v3
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- name: Build
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run: cargo build --release --features "${{ matrix.model }} dft"
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- name: Run tests
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run: cargo test --release --features "${{ matrix.model }} dft"

‎.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 --no-sdist
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args: --release --out dist --no-sdist --cargo-extra-args="--features python --features all_models"
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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@main
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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 --no-sdist --cargo-extra-args="--features python --features all_models"
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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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name: dist
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path: dist
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macos_universal2:
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runs-on: macos-latest
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steps:
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- uses: actions/checkout@v2
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- uses: actions/setup-python@v2
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with:
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python-version: 3.9
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architecture: x64
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- name: Install Rust toolchain
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uses: actions-rs/toolchain@v1
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with:
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toolchain: stable
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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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with:
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args: --release --universal2 --out dist --no-sdist
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args: --release --universal2 --out dist --no-sdist --cargo-extra-args="--features python --features all_models"
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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@main
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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 --no-sdist --cargo-extra-args="--features python --features all_models"
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- name: Upload wheels
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uses: actions/upload-artifact@v2
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with:

‎.gitignore‎

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/target
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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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