Merge pull request #56 from theGreatHerrLebert/feature/numpy-2-integration

Feature/numpy 2 integration

Author: theGreatHerrLebert

.github/workflows/sagepy-connector-publish.yml

@@ -12,16 +12,16 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
-        os: [ubuntu-latest, windows-latest, macos-13, macos-14]
-        python-version: ['3.11', '3.12']
+        os: [ubuntu-latest, windows-latest, macos-15, macos-14]
+        python-version: ['3.11', '3.12', '3.13']
         include:
           - os: ubuntu-latest
             python-version: '3.11'
             publish: true
           - os: windows-latest
             python-version: '3.11'
             publish: true
-          - os: macos-13
+          - os: macos-15
             python-version: '3.11'
             publish: true
           - os: macos-14
@@ -33,18 +33,30 @@ jobs:
           - os: windows-latest
             python-version: '3.12'
             publish: true
-          - os: macos-13
+          - os: macos-15
             python-version: '3.12'
             publish: true
           - os: macos-14
             python-version: '3.12'
             publish: true
+          - os: ubuntu-latest
+            python-version: '3.13'
+            publish: true
+          - os: windows-latest
+            python-version: '3.13'
+            publish: true
+          - os: macos-15
+            python-version: '3.13'
+            publish: true
+          - os: macos-14
+            python-version: '3.13'
+            publish: true
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
 
       - name: Set up Python
-        uses: actions/setup-python@v3
+        uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
 
@@ -54,11 +66,7 @@ jobs:
           pip install maturin
 
       - name: Set up Rust
-        uses: actions-rs/toolchain@v1
-        with:
-          profile: minimal
-          toolchain: stable
-          override: true
+        uses: dtolnay/rust-toolchain@stable
 
       - name: Change to sagepy-connector directory
         run: cd sagepy-connector

.github/workflows/sagepy-publish.yml

@@ -12,10 +12,10 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
 
       - name: Set up Python
-        uses: actions/setup-python@v3
+        uses: actions/setup-python@v5
         with:
           python-version: '3.11'
 

sagepy-connector/Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "sagepy-connector"
-version = "0.4.0"
+version = "0.4.2"
 edition = "2021"
 
 [lib]

sagepy/pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "sagepy"
-version = "0.4.0"
+version = "0.4.2"
 description = ""
 authors = ["theGreatHerrLebert <davidteschner@googlemail.com>"]
 readme = "README.md"
@@ -9,7 +9,7 @@ readme = "README.md"
 python = ">=3.10"
 pyteomics = ">=4.7.3"
 mokapot = ">=0.10.0"
-sagepy-connector = ">=0.4.0"
+sagepy-connector = ">=0.4.2"
 numpy = ">=1.26,<3"
 pandas = ">=1.3.3"
 numba = ">=0.59.1"

sagepy/sagepy/core/mass.py

@@ -48,25 +48,11 @@ def aa_composition(aa: str) -> 'Composition':
 
 
 class CONSTANTS:
-    @classmethod
-    @property
-    def NEUTRON(cls):
-        return psc.neutron()
-
-    @classmethod
-    @property
-    def PROTON(cls):
-        return psc.proton()
-
-    @classmethod
-    @property
-    def H2O(cls):
-        return psc.h2o()
-
-    @classmethod
-    @property
-    def NH3(cls):
-        return psc.nh3()
+    """Mass constants for common molecules and particles."""
+    NEUTRON: float = psc.neutron()
+    PROTON: float = psc.proton()
+    H2O: float = psc.h2o()
+    NH3: float = psc.nh3()
 
 
 class Tolerance: