# Path: tests/datafiles.py
# def datafile(name):
#     return resource_filename(__name__, os.path.join("data", name))


import os.path
import pytest
import gromacs
import gromacs.setup
from numpy.testing import assert_almost_equal
from .datafiles import datafile
    return TMPDIR, em_args


def test_topology(topology):
    TMPDIR, topol_args = topology
    top = topol_args['top']
    struct = topol_args['struct']
    posres = topol_args['posres']
    assert os.path.exists(top)
    assert os.path.exists(struct)
    assert os.path.exists(posres)
    # add more tests for content of files!

def test_solvate(solvate):
    TMPDIR, solvate_args = solvate

    assert_almost_equal(solvate_args['qtot'], 0.0)
    assert os.path.exists(solvate_args['struct'])
    assert os.path.exists(solvate_args['ndx'])
    assert solvate_args['mainselection'] == '"Protein"'
    # add more tests for content of files!

def test_energy_minimize(energy_minimize):
    TMPDIR, em_args = energy_minimize
    assert os.path.exists(em_args['struct'])
    assert os.path.exists(em_args['top'])
    assert em_args['mainselection'] == '"Protein"'
    # add more tests for content of files!

def test_energy_minimize_custom_mdp(solvate, low_performance,

# Path: tests/datafiles.py
# def datafile(name):
#     return resource_filename(__name__, os.path.join("data", name))


# Path: tests/test_setup.py
import os.path
import pytest
import gromacs
import gromacs.setup
from numpy.testing import assert_almost_equal
from .datafiles import datafile

    return TMPDIR, em_args


def test_topology(topology):
    TMPDIR, topol_args = topology
    top = topol_args['top']
    struct = topol_args['struct']
    posres = topol_args['posres']
    assert os.path.exists(top)
    assert os.path.exists(struct)
    assert os.path.exists(posres)
    # add more tests for content of files!

def test_solvate(solvate):
    TMPDIR, solvate_args = solvate

    assert_almost_equal(solvate_args['qtot'], 0.0)
    assert os.path.exists(solvate_args['struct'])
    assert os.path.exists(solvate_args['ndx'])
    assert solvate_args['mainselection'] == '"Protein"'
    # add more tests for content of files!

def test_energy_minimize(energy_minimize):
    TMPDIR, em_args = energy_minimize
    assert os.path.exists(em_args['struct'])
    assert os.path.exists(em_args['top'])
    assert em_args['mainselection'] == '"Protein"'
    # add more tests for content of files!

def test_energy_minimize_custom_mdp(solvate, low_performance,

                                    mdp=datafile("custom_em.mdp")):