# fmt: off
import numpy as np

from ase import Atoms
from ase.calculators.gulp import GULP, Conditions


def test_gulp(gulp_factory):
    cluster = Atoms(symbols='O4SiOSiO2SiO2SiO2SiOSiO2SiO3SiO3H8',
                    pbc=np.array([False, False, False], dtype=bool),
                    cell=np.array(
                        [[0., 0., 0.],
                         [0., 0., 0.],
                            [0., 0., 0.]]),
                    positions=np.array(
                        [[-1.444348, -0.43209, -2.054785],
                         [-0.236947, 2.98731, 1.200025],
                            [3.060238, -1.05911, 0.579909],
                            [2.958277, -3.289076, 2.027579],
                            [-0.522747, 0.847624, -2.47521],
                            [-2.830486, -2.7236, -2.020633],
                            [-0.764328, -1.251141, 1.402431],
                            [3.334801, 0.041643, -4.168601],
                            [-1.35204, -2.009562, 0.075892],
                            [-1.454655, -1.985635, -1.554533],
                            [0.85504, 0.298129, -3.159972],
                            [1.75833, 1.256026, 0.690171],
                            [2.376446, -0.239522, -2.881245],
                            [1.806515, -4.484208, -2.686456],
                            [-0.144193, -2.74503, -2.177778],
                            [0.167583, 1.582976, 0.47998],
                            [-1.30716, 1.796853, -3.542121],
                            [1.441364, -3.072993, -1.958788],
                            [-1.694171, -1.558913, 2.704219],
                            [4.417516, 1.263796, 0.563573],
                            [3.066366, 0.49743, 0.071898],
                            [-0.704497, 0.351869, 1.102318],
                            [2.958884, 0.51505, -1.556651],
                            [1.73983, -3.161794, -0.356577],
                            [2.131519, -2.336982, 0.996026],
                            [0.752313, -1.788039, 1.687183],
                            [-0.142347, 1.685301, -1.12086],
                            [2.32407, -1.845905, -2.588202],
                            [-2.571557, -1.937877, 2.604727],
                            [2.556369, -4.551103, -3.2836],
                            [3.032586, 0.591698, -4.896276],
                            [-1.67818, 2.640745, -3.27092],
                            [5.145483, 0.775188, 0.95687],
                            [-2.81059, -3.4492, -2.650319],
                            [2.558023, -3.594544, 2.845928],
                            [0.400993, 3.469148, 1.733289]]))

    c = Conditions(cluster)
    c.min_distance_rule('O', 'H', 'O2', 'H', 'O1')
    cluster.calc = GULP(
        keywords='opti conp phon noden distance molq compare angle nono',
        shel=['O1', 'O2'],
        conditions=c)
    print(cluster.get_potential_energy())