Set up CI, linters, tests

.github/workflows/tests.yml

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+name: Tests
+
+on:
+  push:
+    branches: [main]
+  pull_request:
+    # Run for all PRs
+
+jobs:
+  tests:
+    runs-on: ${{ matrix.os }}
+    name: Test on ${{ matrix.os }}
+    strategy:
+      matrix:
+        include:
+          - os: ubuntu-20.04
+          - os: macos-11
+          - os: windows-2019
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: setup Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: "3.10"
+
+      - name: install tests dependencies
+        run: |
+          python -m pip install --upgrade pip
+          python -m pip install tox
+
+      - name: run Python tests
+        run: python -m tox
+        env:
+          PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu
+
+  # check that we can build Python wheels on any Python version
+  python-build:
+    runs-on: ubuntu-20.04
+    name: check Python build
+    strategy:
+      matrix:
+        python-version: ['3.7', '3.11']
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: install python dependencies
+        run: |
+          python -m pip install --upgrade pip
+          python -m pip install tox wheel
+
+      - name: python build tests
+        run: tox -e build-python
+        env:
+          PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu

MANIFEST.in

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+include pyproject.toml
+include LICENSE
+include VERSION

setup.py

@@ -1,4 +1,5 @@
 import os
+
 from setuptools import setup
 
 ROOT = os.path.realpath(os.path.dirname(__file__))

tox.ini

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+[tox]
+min_version = 4.0
+# these are the default environments, i.e. the list of tests running when you
+# execute `tox` in the command-line without anything else
+envlist =
+    lint
+    python-tests
+
+[testenv]
+passenv = *
+lint_folders = "{toxinidir}/metatensor_models" "{toxinidir}/setup.py"
+
+[testenv:lint]
+# this environement lints the Python code with flake8 (code linter), black (code
+# formatter), and isort (sorting of imports)
+package = skip
+deps =
+    flake8
+    flake8-bugbear
+    black
+    blackdoc
+    isort
+
+commands =
+    flake8 {[testenv]lint_folders}
+    black --check --diff {[testenv]lint_folders}
+    blackdoc --check --diff {[testenv]lint_folders}
+    isort --check-only --diff {[testenv]lint_folders}
+
+[testenv:format]
+# this environement abuses tox to do actual formatting
+#
+# Users can run `tox -e format` to run formatting on all files
+package = skip
+deps =
+    black
+    blackdoc
+    isort
+commands =
+    isort {[testenv]lint_folders}
+    black {[testenv]lint_folders}
+    blackdoc {[testenv]lint_folders}
+
+[testenv:python-tests]
+passenv = *
+deps =
+    pytest
+
+commands =
+    pytest --import-mode=append {posargs}
+
+[testenv:build-python]
+# this environement makes sure one can build sdist and wheels for Python
+deps =
+    setuptools
+    wheel
+    cmake
+    twine
+
+allowlist_externals =
+    bash
+
+commands =
+    # check building sdist and wheels from a checkout
+    python setup.py sdist
+    python setup.py bdist_wheel
+    twine check dist/*.tar.gz
+    twine check dist/*.whl
+
+    # check building wheels from the sdist
+    bash -c "python -m pip wheel --verbose dist/metatensor-models-*.tar.gz -w dist/test"
+
+[flake8]
+# longer lines for compatibility with other linters
+max_line_length = 88
+extend-ignore = E203
+
+[isort]
+profile = black