def test_py_equals_fort(self, value):
graph_p = graph_from_file(filename="tests/STRUCTURE_FILES/" + value,
rcut=4.0,
elements={"Li"})
graph_p.torture_py()
graph_f = graph_from_file(filename="tests/STRUCTURE_FILES/" + value,
rcut=4.0,
elements={"Li"})
graph_f.torture()
self.assertEqual(
[c.tortuosity for c in list(graph_p.clusters)],
[c.tortuosity for c in list(graph_f.clusters)],
)
def test_return_frac_perc(self, value):
filename = "tests/STRUCTURE_FILES/PERC/POSCAR_" + str(value) + ".vasp"
graph = graph_from_file(filename=filename, rcut=4.0, elements={"Mg"})
graph.output_clusters(fmt="poscar")
subprocess.run("mv *CLUS* tests/STRUCTURE_FILES/", shell=True)
self.assertEqual(value, round(graph.return_frac_percolating(), 3))
def test_return_uc_indices(self):
graph = graph_from_file(
filename="tests/STRUCTURE_FILES/POSCAR_SPINEL.vasp",
rcut=4.0,
elements={"Mg"},
)
self.assertEqual(
graph.clusters.pop().return_uc_indices(),
{"0", "1", "2", "3", "4", "5", "6", "7"},
)
def test_graph_from_file(self):
graph = graph_from_file(
filename="tests/STRUCTURE_FILES/POSCAR_2_clusters.vasp",
rcut=4.0,
elements={"Li"},
)
tort.tort_mod.tear_down()
clusters = clusters_from_file(
filename="tests/STRUCTURE_FILES/POSCAR_2_clusters.vasp",
rcut=4.0,
elements={"Li"},
)
tort.tort_mod.tear_down()
c_nodes = set([node.index for node in clusters.pop().nodes])
g_nodes = set([node.index for node in graph.clusters.pop().nodes])
self.assertEqual(g_nodes, c_nodes)
def test_minimal_cluster(self, value):
graph = graph_from_file(filename="tests/STRUCTURE_FILES/" + value,
rcut=4.0,
elements={"Li"})
cluster = clusters_from_file(filename="tests/STRUCTURE_FILES/" + value,
rcut=4.0,
elements={"Li"})
clusterf = cluster.pop()
clusterf.grow_cluster()
clusterf.torture_fort()
graph.torture()
self.assertEqual(
set([c.tortuosity for c in graph.minimal_clusters]),
set([c.tortuosity for c in list(graph.clusters)]),
)
def test_output_clusters_cif(self):
graph = graph_from_file(
filename="tests/STRUCTURE_FILES/POSCAR_2_clusters.vasp",
rcut=4.0,
elements={"Li"},
)
graph.output_clusters(fmt="cif")
subprocess.run("mv *CLUS* tests/STRUCTURE_FILES/", shell=True)
clusters = clusters_from_file(
filename="tests/STRUCTURE_FILES/POSCAR_CLUS_0.cif",
rcut=4.0,
elements={"Li"},
)
c_nodes = set([node.index for node in clusters.pop().nodes])
g_nodes = set([node.index for node in graph.clusters.pop().nodes])
self.assertEqual(g_nodes, c_nodes)