Phase out tox#300
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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 intopyproject.toml(extras, Ruff, Coverage, Pytest). - Update code to use
importlib.resources.files(droppingimportlib_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 undersrc/grid/tests). With this setting,pytestfrom the repo root is likely to collect 0 tests (and CI may fail or, worse, silently skip). Updatetestpathsto point at the real test directory (e.g.src/grid/tests) or removetestpathsso default discovery works.
[tool.pytest.ini_options]
minversion = "7.0"
testpaths = ["tests"]
addopts = "-v"
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Grid was using
pyproject.tomlandtox.inias duplicated sources of truth for package configuration.This PR sets
pyproject.tomlas the only source of truth.