def test_Mcsqs_Caller_supercell(self):
struc = self.struc.copy()
struc.replace_species({
'Ti': {
'Ti': 0.5,
'Zr': 0.5
},
'Zr': {
'Ti': 0.5,
'Zr': 0.5
}
})
sqs = run_mcsqs(struc, {
2: 6,
3: 4
},
supercell=[2, 1, 1],
total_atoms=None,
search_time=0.01)
self.assertEqual(atat.Mcsqs(sqs).to_string() in self.pztstrings, True)
os.remove('sqscell.out')
os.remove('rndstrgrp.out')
os.remove('bestcorr.out')
os.remove('rndstr.in')
os.remove('sym.out')
os.remove('mcsqs.log')
os.remove('bestsqs.out')
os.remove('clusters.out')
def test_mcsqs_caller_total_atoms_auto_instances(self):
struc = self.struc.copy()
struc.replace_species({"Ti": {"Ti": 0.5, "Zr": 0.5}, "Zr": {"Ti": 0.5, "Zr": 0.5}})
sqs = run_mcsqs(struc, {2: 6, 3: 4}, scaling=2, search_time=0.01, instances=None)
matches = [sqs.bestsqs.matches(s) for s in self.pztstructs2]
self.assertIn(True, matches)
def test_mcsqs_caller_supercell(self):
struc = self.struc.copy()
struc.replace_species({
"Ti": {
"Ti": 0.5,
"Zr": 0.5
},
"Zr": {
"Ti": 0.5,
"Zr": 0.5
}
})
sqs = run_mcsqs(struc, {
2: 6,
3: 4
},
scaling=[2, 1, 1],
search_time=0.01,
instances=1)
matches = [sqs.bestsqs.matches(s) for s in self.pztstructs]
self.assertIn(True, matches)
self.assertIsInstance(sqs.bestsqs, Structure)
# ensures specific keys are present in cluster parsing for use in atomate
self.assertSetEqual(
set(sqs.clusters[0].keys()), {
"multiplicity", "coordinates", "longest_pair_length",
"num_points_in_cluster"
})
self.assertSetEqual(
set(sqs.clusters[0]["coordinates"][0].keys()),
{"cluster_function", "coordinates", "num_possible_species"})
def test_mcsqs_caller_parallel(self):
# explicitly test with four instances
struc = self.struc.copy()
struc.replace_species({"Ti": {"Ti": 0.5, "Zr": 0.5}, "Zr": {"Ti": 0.5, "Zr": 0.5}})
sqs = run_mcsqs(struc, {2: 6, 3: 4}, scaling=2, search_time=0.01, instances=4)
matches = [sqs.bestsqs.matches(s) for s in self.pztstructs2]
self.assertIn(True, matches)
def test_mcsqs_caller_supercell(self):
struc = self.struc.copy()
struc.replace_species(
{"Ti": {"Ti": 0.5, "Zr": 0.5}, "Zr": {"Ti": 0.5, "Zr": 0.5}}
)
sqs = run_mcsqs(
struc, {2: 6, 3: 4}, scaling=[2, 1, 1], search_time=0.01, instances=1
)
matches = [sqs.bestsqs.matches(s) for s in self.pztstructs]
self.assertIn(True, matches)
def test_mcsqs_perfect_match_error_parallel(self):
scale = 32 / self.perfect_match_zzn_rs.num_sites
sqs = run_mcsqs(
self.perfect_match_zzn_rs,
{2: 6, 3: 4},
scaling=scale,
search_time=1,
instances=4,
)
self.assertEqual(sqs.objective_function, "Perfect_match")
def test_Mcsqs_Caller_total_atoms(self):
struc = self.struc.copy()
struc.replace_species({
"Ti": {
"Ti": 0.5,
"Zr": 0.5
},
"Zr": {
"Ti": 0.5,
"Zr": 0.5
}
})
sqs = run_mcsqs(struc, {2: 6, 3: 4}, total_atoms=20, search_time=0.01)
self.assertEqual(atat.Mcsqs(sqs).to_string() in self.pztstrings2, True)
