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Update project configuration and version to 0.10.2
- Updated version in `__init__.py` and `pyproject.toml` to 0.10.2. - Added `uv.lock` to `.gitignore`. - Refactored `pyproject.toml` to use the new build system and dependency groups. - Simplified GitHub Actions workflows for testing and release processes by consolidating OS and Python version specifications.
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.github/workflows/release.yaml

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@@ -99,12 +99,6 @@ jobs:
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with:
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name: python-package-distributions
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path: dist/
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- name: Sign the dists with Sigstore
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uses: sigstore/[email protected]
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with:
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inputs: >-
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./dist/*.tar.gz
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./dist/*.whl
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- name: Create GitHub Release
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env:
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GITHUB_TOKEN: ${{ github.token }}
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'${{ github.ref_name }}'
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--repo '${{ github.repository }}'
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--notes ""
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- name: Upload artifact signatures to GitHub Release
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- name: Upload distributions to GitHub Release
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env:
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GITHUB_TOKEN: ${{ github.token }}
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run: >-

.github/workflows/run_tests.yaml

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@@ -4,33 +4,12 @@ on: push
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jobs:
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build:
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runs-on: ${{ matrix.os }}
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strategy:
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matrix:
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include:
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- os: ubuntu-latest
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python-version: "3.10"
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- os: ubuntu-latest
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python-version: "3.11"
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- os: ubuntu-latest
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python-version: "3.12"
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- os: ubuntu-latest
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python-version: "3.13"
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- os: macos-latest
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python-version: "3.10"
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- os: macos-latest
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python-version: "3.11"
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- os: macos-latest
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python-version: "3.12"
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- os: macos-latest
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python-version: "3.13"
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- os: windows-latest
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python-version: "3.10"
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- os: windows-latest
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python-version: "3.11"
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- os: windows-latest
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python-version: "3.12"
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os: [ubuntu-latest, macos-latest, windows-latest]
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python-version: ["3.10", "3.11", "3.12", "3.13"]
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runs-on: ${{ matrix.os }}
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steps:
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- uses: actions/checkout@v4

.gitignore

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@@ -167,4 +167,5 @@ cython_debug/
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test.py
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.DS_Store
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.DS_Store
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uv.lock

chromhandler/__init__.py

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@@ -55,4 +55,4 @@ def __getattr__(name: str) -> Handler:
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__all__ = ["Handler", "ChromAnalyzer", "Molecule", "Protein", "to_enzymeml"]
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__version__ = "0.10.1"
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__version__ = "0.10.2"

chromhandler/handler.py

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@@ -6,7 +6,6 @@
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from pathlib import Path
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from typing import Any, Literal, Optional
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import plotly.graph_objects as go
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from calipytion.model import Calibration
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from calipytion.tools.utility import pubchem_request_molecule_name
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from loguru import logger
@@ -904,21 +903,6 @@ def get_molecule(self, molecule_id: str) -> Molecule:
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raise ValueError(f"Molecule with ID {molecule_id} not found.")
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def visualize_all(
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self, assigned_only: bool = False, dark_mode: bool = False, show: bool = False
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) -> go.Figure:
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"""Plots the fitted peaks of the chromatograms in an interactive figure.
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Args:
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assigned_only (bool, optional): If True, only the peaks that are assigned to a molecule are plotted. Defaults to False.
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dark_mode (bool, optional): If True, the figure is displayed in dark mode. Defaults to False.
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show (bool, optional): If True, shows the figure. Defaults to False.
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Returns:
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go.Figure: The plotly figure object.
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"""
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return visualize.visualize_all(self, assigned_only, dark_mode, show)
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def add_standard(
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self,
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molecule: Molecule,
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self.proteins.append(protein)
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def visualize_spectra(self, dark_mode: bool = False) -> go.Figure:
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"""
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Plots all chromatograms in the Handler in a single plot.
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Args:
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dark_mode (bool, optional): If True, the figure is displayed in dark mode. Defaults to False.
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Returns:
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go.Figure: The plotly figure object.
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"""
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return visualize.visualize_spectra(self, dark_mode)
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def visualize(
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self,
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n_cols: int = 2,

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