Fix up initial velocities, deployment script and add rattling option … #17

	name: CI

	on:
	push:
	branches: [main]
	pull_request:
	branches: [main]

	env:
	BUILD_TYPE: Release
	CPM_SOURCE_CACHE: ${{ github.workspace }}/.cpm_cache

	jobs:
	build-and-test:
	runs-on: ubuntu-latest

	steps:
	- name: Checkout
	uses: actions/checkout@v4
	with:
	submodules: recursive

	- name: Install dependencies
	run: \|
	sudo apt-get update
	sudo apt-get install -y cmake ninja-build gcc g++ gfortran

	- name: Install uv
	uses: astral-sh/setup-uv@v7

	- name: Cache CPM packages
	uses: actions/cache@v4
	with:
	path: ${{ env.CPM_SOURCE_CACHE }}
	key: cpm-${{ runner.os }}-${{ hashFiles('CMakeLists.txt') }}
	restore-keys: \|
	cpm-${{ runner.os }}-

	- name: Cache build directory
	uses: actions/cache@v4
	with:
	path: build
	key: build-${{ runner.os }}-${{ env.BUILD_TYPE }}-${{ hashFiles('CMakeLists.txt', 'src/', 'include/') }}
	restore-keys: \|
	build-${{ runner.os }}-${{ env.BUILD_TYPE }}-

	- name: Configure CMake
	run: \|
	cmake -B build -G Ninja \
	-DCMAKE_BUILD_TYPE=${{ env.BUILD_TYPE }} \
	-DMLIPCPP_BUILD_TESTS=ON \
	-DMLIPCPP_BUILD_FORTRAN=ON \
	-DMLIPCPP_BUILD_PYTHON=OFF \
	-DCPM_SOURCE_CACHE=${{ env.CPM_SOURCE_CACHE }}

	- name: Build
	run: cmake --build build --config ${{ env.BUILD_TYPE }} -j $(nproc)

	# needed for test running
	- name: Convert PET-MAD
	run: uv run scripts/convert_pet_mad.py --output pet-mad.gguf

	- name: Run tests
	working-directory: build
	run: ctest -C ${{ env.BUILD_TYPE }} --output-on-failure -j $(nproc)

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