[pre-commit.ci] pre-commit autoupdate #1100

	name: ci

	on:
	push:
	branches:
	- "main"
	pull_request:
	branches:
	- "main"
	workflow_dispatch:
	schedule:
	- cron: "1 0 * * *"

	defaults:
	run:
	shell: pixi run bash -e {0}

	jobs:
	test:
	name: Test on ${{ matrix.os }}, ${{ matrix.environment }}
	runs-on: ${{ matrix.os }}
	strategy:
	matrix:
	os:
	- macos-latest
	- ubuntu-latest
	environment:
	- py311
	- py312

	env:
	OE_LICENSE: ${{ github.workspace }}/oe_license.txt

	steps:
	- uses: actions/checkout@v6

	- name: Set up virtual environment
	uses: prefix-dev/setup-pixi@v0.9.4
	with:
	pixi-version: v0.63.2
	environments: ${{ matrix.environment }}
	frozen: true

	- name: Install PASCAL Compiler (MacOS)
	if: startsWith(matrix.os, 'mac')
	run: brew install fpc

	- name: Install PASCAL Compiler (Ubuntu)
	if: startsWith(matrix.os, 'ubuntu')
	run: sudo apt-get install fp-compiler

	- name: Install checkmol
	run: \|
	curl https://homepage.univie.ac.at/norbert.haider/download/chemistry/checkmol/checkmol.pas > checkmol.pas
	fpc checkmol.pas -S2

	echo $(pwd) >> $GITHUB_PATH

	- name: Install and license OpenEye Toolkits
	run: \|
	echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE}
	pixi run -e ${{ matrix.environment }} python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()"
	env:
	SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }}

	- name: Run mypy
	run: pixi run -e ${{ matrix.environment }} run_mypy

	- name: Run tests
	run: pixi run -e ${{ matrix.environment }} run_tests

	- name: CodeCov
	uses: codecov/codecov-action@v5
	with:
	token: ${{ secrets.CODECOV_TOKEN }}
	files: ./coverage.xml

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