Update dependencies

.github/workflows/build_and_publish.yml

@@ -3,6 +3,7 @@ name: Build and publish to PyPI
 on:
   release:
     types: [created]
+  pull_request:  # for testing
 
 jobs:
   build-sdist:
@@ -12,20 +13,16 @@ jobs:
       - uses: actions/checkout@v4
         with:
           lfs: "true"
-
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
           python-version: "3.11"
-
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
           pip install build
-
       - name: Build sdist
         run: python -m build --sdist --outdir dist
-
       - uses: actions/upload-artifact@v4
         with:
           name: dist-source
@@ -41,35 +38,27 @@ jobs:
       - uses: actions/checkout@v4
         with:
           lfs: "true"
-
-      - uses: actions/setup-python@v5
-        name: Set up Python
-        with:
-          python-version: "3.11"
-
-      - name: Install cibuildwheel
-        run: python -m pip install cibuildwheel>=2
-
       - name: Build wheels
-        run: python -m cibuildwheel --output-dir dist
-
+        uses: pypa/[email protected]
+        with:
+          output-dir: dist
       - uses: actions/upload-artifact@v4
         with:
           name: dist-${{ matrix.os }}
           path: dist
 
-  publish-to-pypi:
-    needs: [build-sdist, build-wheels]
-    runs-on: ubuntu-latest
-    environment:
-      name: pypi
-      url: https://pypi.org/p/ms2pip
-    permissions:
-      id-token: write
-    steps:
-      - uses: actions/download-artifact@v4
-      - name: Move wheels to dist
-        run: |
-          mv wheels-*/*.whl dist/
-      - name: Publish to PyPI
-        uses: pypa/gh-action-pypi-publish@release/v1
+  # publish-to-pypi:
+  #   needs: [build-sdist, build-wheels]
+  #   runs-on: ubuntu-latest
+  #   environment:
+  #     name: pypi
+  #     url: https://pypi.org/p/ms2pip
+  #   permissions:
+  #     id-token: write
+  #   steps:
+  #     - uses: actions/download-artifact@v4
+  #     - name: Move wheels to dist
+  #       run: |
+  #         mv wheels-*/*.whl dist/
+  #     - name: Publish to PyPI
+  #       uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/test.yml

@@ -12,8 +12,9 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       max-parallel: 4
+      fail-fast: false
       matrix:
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
 
     steps:
       - uses: actions/checkout@v4

.readthedocs.yml

@@ -3,7 +3,7 @@ version: 2
 build:
   os: "ubuntu-20.04"
   tools:
-    python: "3.8"
+    python: "3.11"
   jobs:
     post_checkout:
       # Download and uncompress the binary

docs/source/installation.rst

@@ -6,7 +6,7 @@ Pip package
 .. image:: https://flat.badgen.net/badge/install%20with/pip/green
    :target: https://pypi.org/project/ms2pip/
 
-With Python 3.8 or higher, run:
+With Python 3.9 or higher, run:
 
 .. code-block:: bash
 

pyproject.toml

@@ -31,16 +31,16 @@ classifiers = [
     "Topic :: Scientific/Engineering :: Bio-Informatics",
     "Development Status :: 5 - Production/Stable",
 ]
-requires-python = ">=3.8"
+requires-python = ">=3.9"
 dependencies = [
-    "numpy>=1.16,<2",
-    "pandas>=1,<2",
+    "numpy>=1.25,<3",
+    "pandas>=1,<3",
     "pyarrow",
     "pyteomics>=3.5,<5",
     "tomlkit>=0.5,<1",
     "sqlalchemy>=1.3,<2",
     "click>=7,<9",
-    "xgboost>=1.3,<2",
+    "xgboost>=1.3",
     "lxml>=4",
     "rich>=13",
     "pydantic>=2",
@@ -75,25 +75,23 @@ publication = "https://doi.org/10.1093/nar/gkad335/"
 ms2pip = "ms2pip.__main__:main"
 
 [build-system]
-requires = ["setuptools", "cython", "oldest-supported-numpy"]
+requires = ["setuptools", "cython", "numpy>=2.0"]
 build-backend = "setuptools.build_meta"
 
 [tool.setuptools.packages.find]
 include = ["ms2pip*"]
 
 [tool.black]
 line-length = 99
-target-version = ['py38']
+target-version = ['py39']
 
 [tool.ruff]
 line-length = 99
-target-version = 'py38'
+target-version = 'py39'
 
 [tool.cibuildwheel]
-build = "cp3*-manylinux_x86_64 cp3*-win_amd64 cp3*-macosx_x86_64 cp3*-macosx_arm64"
-skip = "cp36-* cp37-* cp312-*"                                    # EOL / no Numpy wheels available yet for Python 3.12
-manylinux-x86_64-image = "manylinux2014"
-# test-command = "pytest {package}/tests"
+build = "cp3*-manylinux_x86_64 cp3*-musllinux_x86_64 cp3*-win_amd64 cp3*-macosx_x86_64 cp3*-macosx_arm64"
+skip = "cp36-* cp37-* cp38-*"
 test-command = "ms2pip --help"
 
 [tool.cibuildwheel.macos]

tests/test_core.py

@@ -1,6 +1,9 @@
+import numpy as np
+from psm_utils import PSM, Peptidoform
 import pandas as pd
 
-from ms2pip.core import get_training_data
+from ms2pip.core import get_training_data, predict_single
+from ms2pip.result import ProcessingResult
 
 
 def _test_get_training_data():
@@ -13,3 +16,33 @@ def _test_get_training_data():
         processes=1
     )
     pd.testing.assert_frame_equal(expected_df, output_df)
+
+def test_predict_single():
+    pep = Peptidoform("ACDE/2")
+    result = predict_single(pep)
+
+    expected = ProcessingResult(
+        psm_index=0,
+        psm=PSM(peptidoform=pep, spectrum_id=0),
+        theoretical_mz={
+            "b": np.array([72.04435, 175.05354, 290.08047], dtype=np.float32),
+            "y": np.array([148.0604, 263.0873, 366.0965], dtype=np.float32),
+        },
+        predicted_intensity={
+            "b": np.array([-9.14031, -7.6102686, -7.746709], dtype=np.float32),
+            "y": np.array([-5.8988147, -5.811797, -7.069088], dtype=np.float32),
+        },
+        observed_intensity=None,
+        correlation=None,
+        feature_vectors=None,
+    )
+
+    assert result.psm_index == expected.psm_index
+    assert result.psm == expected.psm
+    np.testing.assert_array_almost_equal(result.theoretical_mz["b"], expected.theoretical_mz["b"])
+    np.testing.assert_array_almost_equal(result.theoretical_mz["y"], expected.theoretical_mz["y"])
+    np.testing.assert_array_almost_equal(result.predicted_intensity["b"], expected.predicted_intensity["b"])
+    np.testing.assert_array_almost_equal(result.predicted_intensity["y"], expected.predicted_intensity["y"])
+    assert result.observed_intensity == expected.observed_intensity
+    assert result.correlation == expected.correlation
+    assert result.feature_vectors == expected.feature_vectors