1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
|
import os
from core_function import client_search_testing
import pytest
from emmet.core.thermo import ThermoType
from pymatgen.analysis.phase_diagram import PhaseDiagram
from mp_api.client.routes.materials.thermo import ThermoRester
@pytest.fixture
def rester():
rester = ThermoRester()
yield rester
rester.session.close()
excluded_params = [
"sort_fields",
"chunk_size",
"num_chunks",
"all_fields",
"fields",
"equilibrium_reaction_energy",
]
sub_doc_fields = [] # type: list
alt_name_dict = {
"formula": "formula_pretty",
"material_ids": "material_id",
"thermo_ids": "thermo_id",
"thermo_types": "thermo_type",
"total_energy": "energy_per_atom",
"formation_energy": "formation_energy_per_atom",
"uncorrected_energy": "uncorrected_energy_per_atom",
"equilibrium_reaction_energy": "equilibrium_reaction_energy_per_atom",
"num_elements": "nelements",
"num_sites": "nsites",
} # type: dict
custom_field_tests = {
"material_ids": ["mp-149"],
"thermo_ids": ["mp-149_GGA_GGA+U"],
"thermo_types": [ThermoType.GGA_GGA_U],
"formula": "SiO2",
"chemsys": "Si-O",
} # type: dict
@pytest.mark.skipif(os.getenv("MP_API_KEY") is None, reason="No API key found.")
def test_client(rester):
search_method = rester.search
client_search_testing(
search_method=search_method,
excluded_params=excluded_params,
alt_name_dict=alt_name_dict,
custom_field_tests=custom_field_tests,
sub_doc_fields=sub_doc_fields,
)
def test_get_phase_diagram_from_chemsys():
# Test that a phase diagram is returned
assert isinstance(
ThermoRester().get_phase_diagram_from_chemsys("Hf-Pm", thermo_type="GGA_GGA+U"),
PhaseDiagram,
)
|
