def test_ternary_hull_distances(self):
""" Test computing ternary hull distances. """
res_list = glob(REAL_PATH + "data/hull-KPSn-KP/*.res")
self.assertEqual(
len(res_list),
87,
"Could not find test res files, please check installation...",
)
cursor = [res2dict(res)[0] for res in res_list]
hull = QueryConvexHull(cursor=cursor,
elements=["K", "Sn", "P"],
no_plot=True)
self.assertEqual(len(hull.hull_cursor), 16)
self.assertEqual(len(hull.cursor), 87)
for ind, doc in enumerate(hull.cursor):
hull.cursor[ind]["filename"] = doc["source"][0].split("/")[-1]
structures = np.loadtxt(REAL_PATH + "data/test_KSnP.dat")
hull_dist_test = np.loadtxt(REAL_PATH + "data/test_KSnP_hull_dist.dat")
precomp_hull_dist = hull.get_hull_distances(structures,
precompute=True)
no_precomp_hull_dist = hull.get_hull_distances(structures,
precompute=False)
np.testing.assert_array_almost_equal(np.sort(hull_dist_test),
np.sort(hull.hull_dist),
decimal=3)
np.testing.assert_array_almost_equal(np.sort(hull.hull_dist),
np.sort(precomp_hull_dist),
decimal=3)
np.testing.assert_array_almost_equal(no_precomp_hull_dist,
precomp_hull_dist,
decimal=5)
self.assertFalse(np.isnan(hull.hull_dist).any())
def test_pseudoternary_hull_with_custom_chempots_below_hull(self):
cursor, s = res2dict(REAL_PATH + "data/hull-LLZO/*.res")
hull = QueryConvexHull(
cursor=cursor,
elements=["La2O3", "ZrO2", "Li2O"],
hull_cutoff=0.02,
chempots=[26200.3194 / 40, -8715.94784 / 12, -3392.59361 / 12],
no_plot=True,
)
self.assertEqual(len(hull.cursor), 10)
self.assertEqual(len(hull.hull_cursor), 9)
for doc in cursor:
if "La2O3" in doc["source"][0]:
new_doc = copy.deepcopy(doc)
new_doc["enthalpy_per_atom"] -= 1
new_doc["source"][0] = "IMAGINARY.res"
hull_dists = hull.get_hull_distances([[1, 0, -1]])
self.assertAlmostEqual(hull_dists[0], -1)
