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Restructure feos-core #226

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Merged
g-bauer merged 20 commits into from
Feb 26, 2024
Merged

Restructure feos-core #226

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4ab68a9
PC SAFT done. Checking benches
g-bauer Feb 12, 2024
c87b261
Extracted d(T), benches are not faster
g-bauer Feb 12, 2024
17c0d85
Added user_defined impl
g-bauer Feb 13, 2024
2a793e6
Added ideal gas implementation to user_defined module
g-bauer Feb 14, 2024
240bcb1
Changes according to review, added SAFTVRQMie
g-bauer Feb 15, 2024
ce42df7
Refactored uv-theory
g-bauer Feb 15, 2024
dd5f8f6
Refactored PeTs
g-bauer Feb 15, 2024
2106da2
Refactored GC-PCSAFT
g-bauer Feb 15, 2024
f45378d
adjust dft
prehner Feb 16, 2024
0069688
Python fixes
prehner Feb 16, 2024
b4e0fc1
Removed VirialOrder from Python Interface, resolved deprecated method…
g-bauer Feb 19, 2024
0526e78
Add uvtheory to Cargo feature
g-bauer Feb 19, 2024
a2d1ebb
Updated maturin version, updated github actions, changed universal2 c…
g-bauer Feb 19, 2024
7714757
Updated uv-theory name change in Python doc
g-bauer Feb 19, 2024
9b95af7
cleanup
prehner Feb 22, 2024
399866e
checked Rust docs
prehner Feb 22, 2024
5ceb67a
Removed unchanged notebooks, pub keyword in density_iteration and add…
g-bauer Feb 26, 2024
5e2c5d5
Update to uvtheory notebook, added entries to changelogs
g-bauer Feb 26, 2024
2ce3d68
Remove unchanged notebooks
g-bauer Feb 26, 2024
56926a1
updated changelogs
prehner Feb 26, 2024
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Updated maturin version, updated github actions, changed universal2 c… 
…ommand, split macos wheel release
  • Loading branch information
@g-bauer
g-bauer committed Feb 19, 2024
commit a2d1ebb4f86696bbc4b04728f0a21b52f207f31b
6 changes: 3 additions & 3 deletions .github/workflows/documentation.yml
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Expand Up @@ -11,7 +11,7 @@ jobs:
build-documentation:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- name: Setup python
uses: actions/setup-python@v2
with:
Expand All @@ -22,7 +22,7 @@ jobs:
run: |
pip install sphinx nbsphinx ipython pygments sphinx_inline_tabs sphinx_design sphinx_copybutton myst_parser furo
- name: Build Wheels
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
manylinux: auto
command: build
Expand All @@ -33,7 +33,7 @@ jobs:
- name: Build documentation
run: sphinx-build docs/ public/ -b html
- name: Upload artifacts
uses: actions/upload-artifact@v2
uses: actions/upload-artifact@v3
with:
name: documentation
path: public
Expand Down
44 changes: 31 additions & 13 deletions .github/workflows/release.yml
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Expand Up @@ -8,26 +8,26 @@ jobs:
linux:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: 3.9
- name: Build Wheels
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
manylinux: auto
command: build
args: --profile release-lto --out dist
- name: Upload wheels
uses: actions/upload-artifact@v2
uses: actions/upload-artifact@v3
with:
name: dist
path: dist

macos:
runs-on: macos-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: 3.9
Expand All @@ -39,27 +39,45 @@ jobs:
profile: minimal
default: true
- name: Build wheels - x86_64
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
target: x86_64
args: --profile release-lto --out dist
- name: Upload wheels
uses: actions/upload-artifact@v3
with:
name: dist
path: dist
macos_universal2:
runs-on: macos-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: 3.9
architecture: x64
- name: Install Rust toolchain
uses: actions-rs/toolchain@v1
with:
toolchain: stable
profile: minimal
default: true
- name: Build wheels - universal2
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
args: --profile release-lto --universal2 --out dist
args: --release --target universal2-apple-darwin --out dist
- name: Upload wheels
uses: actions/upload-artifact@v2
uses: actions/upload-artifact@v3
with:
name: dist
path: dist

windows:
runs-on: windows-latest
strategy:
matrix:
target: [x64, x86]
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: 3.9
Expand All @@ -71,12 +89,12 @@ jobs:
profile: minimal
default: true
- name: Build wheels
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
target: ${{ matrix.target }}
args: --profile release-lto --out dist
- name: Upload wheels
uses: actions/upload-artifact@v2
uses: actions/upload-artifact@v3
with:
name: dist
path: dist
Expand Down Expand Up @@ -105,7 +123,7 @@ jobs:
name: Release crates.io
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions-rs/toolchain@v1
with:
profile: minimal
Expand Down
2 changes: 1 addition & 1 deletion .github/workflows/release_core.yml
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Expand Up @@ -9,7 +9,7 @@ jobs:
name: Release crates.io
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions-rs/toolchain@v1
with:
profile: minimal
Expand Down
2 changes: 1 addition & 1 deletion .github/workflows/release_derive.yml
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Expand Up @@ -9,7 +9,7 @@ jobs:
name: Release crates.io
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions-rs/toolchain@v1
with:
profile: minimal
Expand Down
2 changes: 1 addition & 1 deletion .github/workflows/release_dft.yml
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Expand Up @@ -9,7 +9,7 @@ jobs:
name: Release crates.io
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions-rs/toolchain@v1
with:
profile: minimal
Expand Down
6 changes: 3 additions & 3 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@v3
- uses: actions/checkout@v4
- name: Build
run: cargo build --release -p ${{ matrix.crate }}
- name: Run tests
Expand All @@ -31,7 +31,7 @@ jobs:
model: [pcsaft, gc_pcsaft, pets, uvtheory, saftvrqmie]

steps:
- uses: actions/checkout@v3
- uses: actions/checkout@v4
- name: Build
run: cargo build --release --features ${{ matrix.model }}
- name: Run tests
Expand All @@ -45,7 +45,7 @@ jobs:
model: [pcsaft, gc_pcsaft]

steps:
- uses: actions/checkout@v3
- uses: actions/checkout@v4
- name: Build
run: cargo build --release --features "${{ matrix.model }} dft"
- name: Run tests
Expand Down
26 changes: 13 additions & 13 deletions .github/workflows/wheels.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -8,25 +8,25 @@ jobs:
linux:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: 3.9
- name: Build Wheels
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
manylinux: auto
command: build
args: --release --out dist
- name: Upload wheels
uses: actions/upload-artifact@v2
uses: actions/upload-artifact@v3
with:
name: dist
path: dist
macos:
runs-on: macos-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: 3.9
Expand All @@ -38,19 +38,19 @@ jobs:
profile: minimal
default: true
- name: Build wheels - x86_64
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
target: x86_64
args: --release --out dist
- name: Upload wheels
uses: actions/upload-artifact@v2
uses: actions/upload-artifact@v3
with:
name: dist
path: dist
macos_universal2:
runs-on: macos-latest
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: 3.9
Expand All @@ -62,11 +62,11 @@ jobs:
profile: minimal
default: true
- name: Build wheels - universal2
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
args: --release --universal2 --out dist
args: --release --target universal2-apple-darwin --out dist
- name: Upload wheels
uses: actions/upload-artifact@v2
uses: actions/upload-artifact@v3
with:
name: dist
path: dist
Expand All @@ -76,7 +76,7 @@ jobs:
matrix:
target: [x64, x86]
steps:
- uses: actions/checkout@v2
- uses: actions/checkout@v4
- uses: actions/setup-python@v2
with:
python-version: 3.9
Expand All @@ -88,12 +88,12 @@ jobs:
profile: minimal
default: true
- name: Build wheels
uses: messense/maturin-action@v1
uses: PyO3/maturin-action@v1
with:
target: ${{ matrix.target }}
args: --release --out dist
- name: Upload wheels
uses: actions/upload-artifact@v2
uses: actions/upload-artifact@v3
with:
name: dist
path: dist
2 changes: 1 addition & 1 deletion pyproject.toml
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@@ -1,5 +1,5 @@
[build-system]
requires = ["maturin>=0.13"]
requires = ["maturin>=1.0,<2.0"]
build-backend = "maturin"

[tool.maturin]
Expand Down