Bump up CI, etc... (#51) #76

	name: GH Actions CI
	on:
	push:
	branches:
	- master
	pull_request:
	branches:
	- master

	concurrency:
	group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}"
	cancel-in-progress: true

	defaults:
	run:
	shell: bash -l {0}

	env:
	CONDA_DEPS: "'MDAnalysis' MDAnalysisTests numpy scipy pytest pytest-xdist pytest-cov codecov"

	jobs:
	tests:
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [ubuntu-latest, macOS-latest]
	python-version: ["3.11", "3.12", "3.13"]
	env:
	CYTHON_TRACE_NOGIL: 1
	MPLBACKEND: agg
	GH_OS: ${{ matrix.os }}

	steps:
	- uses: actions/checkout@v5
	with:
	fetch-depth: 0

	- name: "Setup Micromamba"
	uses: mamba-org/setup-micromamba@v2
	with:
	environment-file: environment.yaml
	environment-name: mdrg
	create-args: >-
	python=${{ matrix.python-version }}
	init-shell: bash

	- name: install_deps
	run: \|
	micromamba install ${{ env.CONDA_DEPS }}

	- name: check_setup
	run: \|
	echo ${GH_OS}
	which python
	which conda
	which pip
	micromamba list

	- name: install_mdrg
	run: \|
	python -m pip install . --no-deps

	- name: version
	run: \|
	python -Ic "import MDRestraintsGenerator; print(MDRestraintsGenerator.__version__)"

	- name: run_tests
	run: \|
	pytest -n auto -v --cov=MDRestraintsGenerator --cov-report=xml MDRestraintsGenerator/tests/

	- name: codecov
	uses: codecov/codecov-action@v5
	with:
	file: coverage.xml
	token: ${{ secrets.CODECOV_TOKEN }}
	fail_ci_if_error: True
	verbose: True

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