Update test_compute.py #405

	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/bin/conda update -n base -c defaults conda
	conda install pip
	conda update pip
	conda install numpy openmm pytest rdkit biopandas openbabel -c conda-forge -y
	conda install -c conda-forge mdtraj ambertools -y
	pip install jax jaxlib networkx parmed pymbar==4.0.1
	- 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/*
	pytest -vs tests/test_common/*
	pytest -vs tests/test_admp/*
	pytest -vs tests/test_api.py
	pytest -vs tests/test_utils.py
	pytest -vs tests/test_mbar/*

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