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Phase out tox#300

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marco-2023 merged 8 commits into
theochem:masterfrom
marco-2023:package_conf
Apr 30, 2026
Merged

Phase out tox#300
marco-2023 merged 8 commits into
theochem:masterfrom
marco-2023:package_conf

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@marco-2023
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Grid was using pyproject.toml and tox.ini as duplicated sources of truth for package configuration.
This PR sets pyproject.toml as the only source of truth.

@marco-2023 marco-2023 requested a review from Copilot April 27, 2026 18:10
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Pull request overview

This PR aims to remove duplicated packaging/QA configuration by phasing out tox.ini/requirements.txt and consolidating configuration in pyproject.toml, while also updating docs/code to match the new baseline (Python 3.10+, Ruff, stdlib importlib.resources).

Changes:

  • Remove legacy tooling/config files (tox.ini, requirements.txt) and move related config into pyproject.toml (extras, Ruff, Coverage, Pytest).
  • Update code to use importlib.resources.files (dropping importlib_resources).
  • Refresh documentation/README (installation instructions, citation info, CI badge text).

Reviewed changes

Copilot reviewed 12 out of 13 changed files in this pull request and generated 2 comments.

Show a summary per file
File Description
tox.ini Deleted tox-based env configuration.
requirements.txt Deleted legacy requirements file.
pyproject.toml Becomes primary source of truth (deps/extras + Ruff/Coverage/Pytest config); raises minimum Python.
src/grid/tests/test_cubic.py Switches to stdlib importlib.resources.
src/grid/hirshfeld.py Switches to stdlib importlib.resources.
src/grid/atomgrid.py Switches to stdlib importlib.resources.
src/grid/angular.py Switches to stdlib importlib.resources.
src/grid/init.py Replaces Flake8 file-level ignore with Ruff equivalent.
doc/installation.rst Updates dependency/install guidance to reflect pyproject.toml approach.
doc/index.rst Updates citation text and adds BibTeX entry.
doc/conf.py Updates Binder link target repo.
README.md Updates Python badge/CI badge text and citation/install instructions.
LICENSE Updates license text content.
Comments suppressed due to low confidence (1)

pyproject.toml:97

  • [tool.pytest.ini_options] testpaths = ["tests"] doesn't match this repo layout (tests live under src/grid/tests). With this setting, pytest from the repo root is likely to collect 0 tests (and CI may fail or, worse, silently skip). Update testpaths to point at the real test directory (e.g. src/grid/tests) or remove testpaths so default discovery works.
[tool.pytest.ini_options]
minversion = "7.0"
testpaths = ["tests"]
addopts = "-v"

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Comment thread doc/index.rst Outdated
Comment thread LICENSE Outdated
marco-2023 and others added 2 commits April 27, 2026 21:50
Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>
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@PaulWAyers PaulWAyers left a comment

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Thanks Marco.

@marco-2023 marco-2023 merged commit 5165168 into theochem:master Apr 30, 2026
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3 participants