Add grace to train #853

	name: mac-ci

	on: [push, pull_request]

	jobs:

	tests:
	runs-on: [self-hosted, macOS]
	if: github.repository == 'stfc/janus-core'
	timeout-minutes: 60
	strategy:
	matrix:
	python-version: ["3.10","3.11","3.12"]

	steps:
	- uses: actions/checkout@v4

	- name: Install uv
	uses: astral-sh/setup-uv@v6
	with:
	python-version: ${{ matrix.python-version }}

	- name: Install "all" dependencies
	run: uv sync --extra chgnet --extra dpa3 --extra d3 --extra grace --extra mace --extra orb --extra upet --extra plumed

	- name: Install PLUMED
	uses: Iximiel/install-plumed@v1
	id: plumed
	continue-on-error: true

	- name: Set environment variable based on plumed success
	run: \|
	if [ "${{ steps.plumed.outcome }}" = "success" ]; then
	echo "PLUMED_KERNEL=${{ steps.plumed.outputs.plumed_prefix }}/lib/libplumedKernel.dylib" >> $GITHUB_ENV
	fi

	- name: Download extra models
	run: \|
	python3 tests/models/extra_models.py tests/models/extra

	- name: Run test suite
	env:
	# show timings of tests
	PYTEST_ADDOPTS: "--durations=0"
	run: uv run --no-sync pytest

	- name: Install updated e3nn dependencies
	run: \|
	uv sync --extra mattersim --extra fairchem --extra sevennet --extra nequip --extra d3
	uv pip install --reinstall pynvml
	uv pip install "fairchem-core[torch-extras]" --no-build-isolation

	- name: Run test suite for updated e3nn dependencies
	env:
	# show timings of tests
	PYTEST_ADDOPTS: "--durations=0"
	HF_TOKEN: ${{ secrets.HF_TOKEN }}
	run: uv run --no-sync pytest tests/test_{mlip_calculators,single_point}.py

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