test_hypothesis.py

import numpy as np
import pytest
import hypothesis

import mbuild as mb
from mbuild.formats.xyz import write_xyz
from mbuild.utils.io import get_fn
from mbuild.tests.base_test import BaseTest
from mbuild.exceptions import MBuildError
from mbuild.lib.moieties import H2O
import hypothesis.strategies as st
from hypothesis.strategies import builds, integers, lists, floats, tuples
from hypothesis import given, settings

def water_box(n_mols=10, box=[3,3,3]):
    """ Simple function to initalize a box of water """
    box = mb.fill_box(H2O(), n_compounds=n_mols, box=box)

    return box

# Set types of input parameters for `water_box`
valid_float = floats(min_value=1.1, max_value=3.5)
valid_int = integers(min_value=1, max_value=10)
valid_tuple = tuples(valid_float, valid_float, valid_float)

st_box = st.builds(
        water_box,
        valid_int,
        valid_tuple
        )

@given(nmol=integers(min_value=1, max_value=10),
        )
@settings(deadline=None)
def test_water_nmols(nmol):
    """ Simple example just to understand the API of hypothesis"""
    water_box(n_mols=nmol)


@given(box=valid_tuple
        )
@settings(deadline=None)
def test_water_box(box):
    """ Simple example to understand API of hypothesis """
    water_box(box=box)


@given(st_box
        )
@settings(deadline=None)
def test_water_build(st_box):
    """ Test to write out an xyz file, read one back in as a Compound and compare """
    st_box.save('init.xyz', overwrite=True)
    read = mb.load('init.xyz')

    assert (st_box.xyz == read.xyz).all()


@given(st_box
        )
@settings(deadline=None)
def test_water_io(st_box):
    """ Test to write out an xyz file, read one back in as a Compound and compare """
    st_box.save('init.xyz', overwrite=True)
    read = mb.load('init.xyz')
    read.save('init.mol2', overwrite=True)
    read_2 = mb.load('init.mol2')

    assert (st_box.xyz == read_2.xyz).all()