Support to do gradient calculation on a loss function from trajectory #576

	name: DMFF's python tests.

	on:
	push:
	pull_request:

	jobs:
	build:
	runs-on: ubuntu-latest
	strategy:
	matrix:
	python-version: [3.9]
	steps:
	- uses: actions/checkout@v2
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v2
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install Dependencies
	run: \|
	source $CONDA/bin/activate
	conda create -n dmff -y python=${{ matrix.python-version }} numpy openmm==7.7.0 pytest rdkit openbabel mdtraj ambertools -c conda-forge
	conda activate dmff
	pip install --upgrade pip
	pip install jax jaxlib jaxopt networkx parmed pymbar==4.0.1 optax tqdm
	- name: Install DMFF
	run: \|
	source $CONDA/bin/activate dmff && pip install .
	- name: Run Tests
	run: \|
	source $CONDA/bin/activate dmff
	pytest -vs tests/test_classical/test_*
	pytest -vs tests/test_common/test_*
	pytest -vs tests/test_admp/test_*
	pytest -vs tests/test_utils.py
	pytest -vs tests/test_mbar/test_*
	pytest -vs tests/test_sgnn/test_*

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