feat: Implement molecular dynamics with OpenMM integration #5

	name: CI

	on:
	push:
	branches: [ main, feature/* ]
	pull_request:
	branches: [ main ]

	jobs:
	test:
	runs-on: ubuntu-latest
	steps:
	- uses: actions/checkout@v2

	- name: Set up Python
	uses: actions/setup-python@v2
	with:
	python-version: '3.12'

	- name: Install system dependencies
	run: \|
	sudo apt-get update
	sudo apt-get install -y swig cmake libopenmm-dev dssp

	- name: Install Python dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install -r requirements.txt

	- name: Run tests
	run: \|
	python -m pytest test_app.py test_integration.py test_sequence.py

	- name: Check code style
	run: \|
	pip install flake8
	flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics

	build:
	runs-on: ubuntu-latest
	needs: test
	if: github.event_name == 'push' && github.ref == 'refs/heads/main'
	steps:
	- uses: actions/checkout@v2

	- name: Set up Python
	uses: actions/setup-python@v2
	with:
	python-version: '3.12'

	- name: Install dependencies
	run: \|
	python -m pip install --upgrade pip
	pip install -r requirements.txt

	- name: Build package
	run: \|
	pip install build
	python -m build

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