def test_from_dict(self):
d = self.propertied_structure.as_dict()
s = IStructure.from_dict(d)
self.assertEqual(s[0].magmom, 5)
d = self.propertied_structure.as_dict(0)
s2 = IStructure.from_dict(d)
self.assertEqual(s, s2)
d = {'lattice': {'a': 3.8401979337, 'volume': 40.044794644251596,
'c': 3.8401979337177736, 'b': 3.840198994344244,
'matrix': [[3.8401979337, 0.0, 0.0],
[1.9200989668, 3.3257101909, 0.0],
[0.0, -2.2171384943, 3.1355090603]],
'alpha': 119.9999908639842, 'beta': 90.0,
'gamma': 60.000009137322195},
'sites': [{'properties': {'magmom': 5}, 'abc': [0.0, 0.0, 0.0],
'occu': 1.0, 'species': [{'occu': 1.0,
'oxidation_state': -2,
'properties': {'spin': 3},
'element': 'O'}],
'label': 'O2-', 'xyz': [0.0, 0.0, 0.0]},
{'properties': {'magmom': -5},
'abc': [0.75, 0.5, 0.75],
'occu': 0.8, 'species': [{'occu': 0.8,
'oxidation_state': 2,
'properties': {'spin': 2},
'element': 'Mg'}],
'label': 'Mg2+:0.800',
'xyz': [3.8401979336749994, 1.2247250003039056e-06,
2.351631795225]}]}
s = IStructure.from_dict(d)
self.assertEqual(s[0].magmom, 5)
self.assertEqual(s[0].specie.spin, 3)
self.assertEqual(type(s), IStructure)
def test_from_dict(self):
d = self.propertied_structure.to_dict
s = IStructure.from_dict(d)
self.assertEqual(s[0].magmom, 5)
d = {
"lattice": {
"a": 3.8401979337,
"volume": 40.044794644251596,
"c": 3.8401979337177736,
"b": 3.840198994344244,
"matrix": [
[3.8401979337, 0.0, 0.0],
[1.9200989668, 3.3257101909, 0.0],
[0.0, -2.2171384943, 3.1355090603],
],
"alpha": 119.9999908639842,
"beta": 90.0,
"gamma": 60.000009137322195,
},
"sites": [
{
"properties": {"magmom": 5},
"abc": [0.0, 0.0, 0.0],
"occu": 1.0,
"species": [{"occu": 1.0, "oxidation_state": -2, "properties": {"spin": 3}, "element": "O"}],
"label": "O2-",
"xyz": [0.0, 0.0, 0.0],
},
{
"properties": {"magmom": -5},
"abc": [0.75, 0.5, 0.75],
"occu": 0.8,
"species": [{"occu": 0.8, "oxidation_state": 2, "properties": {"spin": 2}, "element": "Mg"}],
"label": "Mg2+:0.800",
"xyz": [3.8401979336749994, 1.2247250003039056e-06, 2.351631795225],
},
],
}
s = IStructure.from_dict(d)
self.assertEqual(s[0].magmom, 5)
self.assertEqual(s[0].specie.spin, 3)
self.assertEqual(type(s), IStructure)
def get_input(data):
couples = []
for item in data:
structure = IStructure.from_dict(item)
try:
raman = torch.FloatTensor(item["raman"])
graph = CrystalEmbedding(structure, max_atoms=30)
except ValueError:
continue
except RuntimeError:
continue
except TypeError:
continue
encoded_graph = graph.convert_to_model_input()
couples.append((encoded_graph, raman))
return couples
def test_from_dict(self):
d = self.propertied_structure.to_dict
s = IStructure.from_dict(d)
self.assertEqual(s[0].magmom, 5)
d = {
'lattice': {
'a':
3.8401979337,
'volume':
40.044794644251596,
'c':
3.8401979337177736,
'b':
3.840198994344244,
'matrix': [[3.8401979337, 0.0, 0.0],
[1.9200989668, 3.3257101909, 0.0],
[0.0, -2.2171384943, 3.1355090603]],
'alpha':
119.9999908639842,
'beta':
90.0,
'gamma':
60.000009137322195
},
'sites': [{
'properties': {
'magmom': 5
},
'abc': [0.0, 0.0, 0.0],
'occu':
1.0,
'species': [{
'occu': 1.0,
'oxidation_state': -2,
'properties': {
'spin': 3
},
'element': 'O'
}],
'label':
'O2-',
'xyz': [0.0, 0.0, 0.0]
}, {
'properties': {
'magmom': -5
},
'abc': [0.75, 0.5, 0.75],
'occu':
0.8,
'species': [{
'occu': 0.8,
'oxidation_state': 2,
'properties': {
'spin': 2
},
'element': 'Mg'
}],
'label':
'Mg2+:0.800',
'xyz':
[3.8401979336749994, 1.2247250003039056e-06, 2.351631795225]
}]
}
s = IStructure.from_dict(d)
self.assertEqual(s[0].magmom, 5)
self.assertEqual(s[0].specie.spin, 3)
self.assertEqual(type(s), IStructure)
def convert(item):
structure = IStructure.from_dict(item["structure"])
graph = CrystalEmbedding(structure)
raman_modes = graph.get_raman_modes()
encoded_graph = graph.convert_to_model_input()
return encoded_graph, raman_modes
