From e04cbe9cdbf728cda07d9bed6e079523ad005907 Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Tue, 24 Sep 2024 13:41:52 +0200 Subject: [PATCH 1/9] Add python 3.11 and 3.12 to test pipeline --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index b1a3722..bcf2f26 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -12,7 +12,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [ '3.7', '3.8', '3.9', '3.10' ] + python-version: [ '3.7', '3.8', '3.9', '3.10', '3.11', '3.12' ] name: Python ${{ matrix.python-version }} sample steps: - uses: actions/checkout@v3 From 176be73c3ce4d76a69e13d92700c7e6ee8c2793b Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Tue, 24 Sep 2024 13:59:55 +0200 Subject: [PATCH 2/9] Fix future warnining --- src/picor/isotope_correction.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/picor/isotope_correction.py b/src/picor/isotope_correction.py index fb6fd44..aa38332 100644 --- a/src/picor/isotope_correction.py +++ b/src/picor/isotope_correction.py @@ -118,7 +118,7 @@ def correct_data(uncorrected_data, subset, res_corr_info): data[label2.as_string] = ( data[label2.as_string] - trans_prob * data[label1.as_string] ) - data[label2.as_string].clip(lower=0, inplace=True) + data[label2.as_string] = data[label2.as_string].clip(lower=0) _logger.info( f"Transition prob {label1.as_string} -> {label2.as_string}: {trans_prob}" ) From 4fbe9f8b80e050eb82a9cafe51ad179dea545854 Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Tue, 24 Sep 2024 14:04:09 +0200 Subject: [PATCH 3/9] Add parameter to fix deprecation warning --- src/picor/isotope_probabilities.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/picor/isotope_probabilities.py b/src/picor/isotope_probabilities.py index b13f9ab..dd449e2 100644 --- a/src/picor/isotope_probabilities.py +++ b/src/picor/isotope_probabilities.py @@ -100,7 +100,10 @@ def get_shift(isotopes_file): index_col="isotope", ) iso_data = iso_data.groupby("element", group_keys=False).apply( - lambda gdf: gdf.assign(shift=lambda df: round(df["mass"] - min(df["mass"]))) + lambda gdf: gdf.assign( + shift=lambda df: round(df["mass"] - min(df["mass"])) + ), + include_groups=False, ) return iso_data["shift"].astype("int64") From 3e136a304ac9d0b9d6b39168dcac6469bf8f678b Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Mon, 15 Sep 2025 10:57:44 +0200 Subject: [PATCH 4/9] Update python version to be unit tested --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index bcf2f26..43492a3 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -12,7 +12,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [ '3.7', '3.8', '3.9', '3.10', '3.11', '3.12' ] + python-version: [ '3.10', '3.11', '3.12', '3.13' ] name: Python ${{ matrix.python-version }} sample steps: - uses: actions/checkout@v3 From c12a0d674920d5e2af0fbbf5679c0a129a6acc68 Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Mon, 15 Sep 2025 11:03:32 +0200 Subject: [PATCH 5/9] Add dev to list of brances to be tested --- .github/workflows/ci.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 43492a3..72b84ee 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -3,6 +3,7 @@ on: push: branches: - master + - dev pull_request: branches: - master From b1e5f6cb2c4dfda95d6aef4950d51128e0945bd0 Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Fri, 19 Sep 2025 11:05:38 +0200 Subject: [PATCH 6/9] Update pipeline using pip+venv instead of pipenv Pipenv was more complex than necessary. --- .github/workflows/ci.yml | 17 +++++++++-------- Makefile | 24 ++++++++++++++++++++++++ requirements-dev.txt | 10 ++++++++++ requirements.txt | 4 ++++ setup.cfg | 3 +-- 5 files changed, 48 insertions(+), 10 deletions(-) create mode 100644 Makefile create mode 100644 requirements-dev.txt create mode 100644 requirements.txt diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 72b84ee..577ae8f 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -7,24 +7,25 @@ on: pull_request: branches: - master - jobs: build: runs-on: ubuntu-latest strategy: matrix: python-version: [ '3.10', '3.11', '3.12', '3.13' ] - name: Python ${{ matrix.python-version }} sample + name: Python ${{ matrix.python-version }} tests steps: - uses: actions/checkout@v3 - - name: Setup python ${{ matrix.python-version }} + - name: Setup Python ${{ matrix.python-version }} uses: actions/setup-python@v4 with: python-version: ${{ matrix.python-version }} - architecture: x64 - name: Install dependencies run: | - python -m pip install pipenv --upgrade-strategy=only-if-needed - pipenv install --dev --skip-lock - - name: Test with pytest - run: pipenv run pytest --cov + python -m venv .venv + source .venv/bin/activate + pip install -r requirements-dev.txt + - name: Run tests + run: | + source .venv/bin/activate + pytest --cov diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..df496bf --- /dev/null +++ b/Makefile @@ -0,0 +1,24 @@ +# Makefile for managing the Python project environment, dependencies, and common tasks. +# +# This Makefile provides a set of commands to help developers set up the project, +# run tests, lint the code, and clean up temporary files. It uses Python's built-in +# `venv` module to create a virtual environment and `pip` to manage dependencies. +# +# Usage: +# make install - Set up the virtual environment and install all dependencies (including dev dependencies). +# make test - Run the test suite using pytest and generate a coverage report. +# make lint - Run code linting and style checks using flake8. +# make clean - Remove the virtual environment and temporary files. +# +# Note: Ensure you have Python 3 installed on your system before using this Makefile. +.PHONY: install test lint clean +install: + python3 -m venv .venv + . .venv/bin/activate && pip install -r requirements-dev.txt +test: + . .venv/bin/activate && pytest --cov +lint: + . .venv/bin/activate && flake8 +clean: + rm -rf .venv + find . -type d -name "__pycache__" -exec rm -r {} + diff --git a/requirements-dev.txt b/requirements-dev.txt new file mode 100644 index 0000000..c0f92a6 --- /dev/null +++ b/requirements-dev.txt @@ -0,0 +1,10 @@ +-r requirements.txt +black +coverage +flake8 +ipython>=7.31.1 +pdbpp +pylint +pyscaffold +pytest +pytest-cov diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..f2ff516 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,4 @@ +docopt +pandas +scipy +-e . diff --git a/setup.cfg b/setup.cfg index 55ae7f5..9b8836a 100644 --- a/setup.cfg +++ b/setup.cfg @@ -35,12 +35,11 @@ package_dir = # Require a specific Python version, e.g. Python 2.7 or >= 3.4 # python_requires = >=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.* install_requires = - importlib-metadata; python_version<"3.8" pandas scipy docopt openpyxl -python_requires = >=3.6 +python_requires = >=3.9 [options.packages.find] where = src From 8c0620a127fd460237ecce60c73eb579a31f72fa Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Mon, 22 Sep 2025 11:40:47 +0200 Subject: [PATCH 7/9] Replace pkg_resources with importlib to fix deprecation warning --- src/picor/cli.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/picor/cli.py b/src/picor/cli.py index 95ddab5..bca3c26 100644 --- a/src/picor/cli.py +++ b/src/picor/cli.py @@ -47,7 +47,7 @@ import logging from pathlib import Path import sys -import pkg_resources +from importlib.metadata import version from docopt import docopt import pandas as pd @@ -96,8 +96,8 @@ def cli(arguments): def main(): """Serve as entry point for CLI.""" - version = pkg_resources.get_distribution("picor").version - arguments = docopt(__doc__, version=version) + package_version = version("picor") + arguments = docopt(__doc__, version=package_version) _logger.info("arguments = {arguments}") sys.exit(cli(arguments)) From f6becac7577d91b394274a73df8330da1cb3de38 Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Mon, 22 Sep 2025 11:41:15 +0200 Subject: [PATCH 8/9] Add tox.ini to allow local testing with multiple Python versions --- tox.ini | 7 +++++++ 1 file changed, 7 insertions(+) create mode 100644 tox.ini diff --git a/tox.ini b/tox.ini new file mode 100644 index 0000000..707d556 --- /dev/null +++ b/tox.ini @@ -0,0 +1,7 @@ +[tox] +envlist = py310, py311, py312, py313 +[testenv] +deps = + -rrequirements-dev.txt +commands = + pytest --cov From 45b30bb4486aa617972949eaee27cc4c4cf4892b Mon Sep 17 00:00:00 2001 From: Joern Dietze Date: Mon, 22 Sep 2025 13:05:17 +0200 Subject: [PATCH 9/9] Remove Pipfile to reduce complexity --- Pipfile | 27 -- Pipfile.lock | 705 --------------------------------------------------- 2 files changed, 732 deletions(-) delete mode 100644 Pipfile delete mode 100644 Pipfile.lock diff --git a/Pipfile b/Pipfile deleted file mode 100644 index 6362d8b..0000000 --- a/Pipfile +++ /dev/null @@ -1,27 +0,0 @@ -[[source]] -url = "https://pypi.org/simple" -verify_ssl = true -name = "pypi" - 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