update release workflow and pyproject.toml

feos-org · prehner · Nov 8, 2025 · Oct 24, 2025 · Oct 31, 2025 · Oct 31, 2025
commit 50c7e878c53657c93ef020d06ec7c41a4b8a5851
diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml
@@ -118,4 +118,4 @@ jobs:
     steps:
       - uses: actions/checkout@v4
       - uses: dtolnay/rust-toolchain@stable
-      - run: cargo publish --token ${{ secrets.CRATES_IO_TOKEN }}
+      - run: cargo publish --workspace --exclude py_feos --token ${{ secrets.CRATES_IO_TOKEN }}
diff --git a/.github/workflows/release_core.yml b/.github/workflows/release_core.yml
diff --git a/.github/workflows/release_derive.yml b/.github/workflows/release_derive.yml
diff --git a/.github/workflows/release_dft.yml b/.github/workflows/release_dft.yml
diff --git a/py-feos/.python-version b/py-feos/.python-version
diff --git a/py-feos/Cargo.toml b/py-feos/Cargo.toml
@@ -1,7 +1,13 @@
 [package]
 name = "py_feos"
-version = "0.1.0"
-edition = "2021"
+edition.workspace = true
+version.workspace = true
+authors.workspace = true
+homepage.workspace = true
+license.workspace = true
+repository.workspace = true
+keywords.workspace = true
+categories.workspace = true
 
 [lib]
 name = "feos"

diff --git a/py-feos/pyproject.toml b/py-feos/pyproject.toml
@@ -1,11 +1,13 @@
 [project]
 name = "feos"
-version = "0.1.0"
-description = "Add your description here"
-readme = "README.md"
-authors = [
-    { name = "Gernot Bauer", email = "bauer@itt.uni-stuttgart.de" },
-    { name = "Philipp Rehner", email = "prehner@ethz.ch"}
+dynamic = [
+    "version",
+    "description",
+    "readme",
+    "urls",
+    "authors",
+    "license",
+    "keywords",
 ]
 requires-python = ">=3.10"
 dependencies = [
@@ -17,24 +19,4 @@ requires = ["maturin>=1.0,<2.0"]
 build-backend = "maturin"
 
 [tool.maturin]
-features = ["all_models"]
-
-[dependency-groups]
-dev = [
-    "ipykernel>=6.29.5",
-    "maturin>=1.8.3",
-]
-
-[tool.ruff]
-line-length = 80
-
-[tool.ruff.lint]
-extend-select = [
-    "D", # pydocstyle
-]
-
-[tool.ruff.lint.pydocstyle]
-convention = "google" # https://google.github.io/styleguide/pyguide.html#38-comments-and-docstrings
-
-[tool.ruff.lint.pycodestyle]
-max-doc-length = 80
+features = ["all_models"]
diff --git a/py-feos/src/parameter/fragmentation.rs b/py-feos/src/parameter/fragmentation.rs
@@ -98,10 +98,10 @@ pub(crate) fn fragment_molecule(
             // Instead of just throwing an error at this point, just try to continue with the first max
             // occurrences. For some cases (the ethers) this just means that the symetry of C-O-C is broken.
             // If a necessary segment is eliminated the error will be thrown later.
-            if let Some(max) = s.max {
-                if matches.len() > max {
-                    matches = matches[..max].to_vec();
-                }
+            if let Some(max) = s.max
+                && matches.len() > max
+            {
+                matches = matches[..max].to_vec();
             }
             Ok((s.group, matches))
         })