4075885785

Build Type

push

github

Committed by Shyue Ping Ong

Commit Message

Merge branch 'master' of github.com:materialsproject/pymatgen

Run Details

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66.67

/pymatgen/ext/tests/test_optimade.py

# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

from __future__ import annotations

import unittest

import requests

from pymatgen.core import SETTINGS
from pymatgen.ext.optimade import OptimadeRester
from pymatgen.util.testing import PymatgenTest

try:
    website_down = requests.get("https://materialsproject.org").status_code != 200
except requests.exceptions.ConnectionError:
    website_down = True


@unittest.skipIf(
    not SETTINGS.get("PMG_MAPI_KEY") or website_down,
    "PMG_MAPI_KEY environment variable not set or MP is down.",
)
class OptimadeTest(PymatgenTest):
    def test_get_structures_mp(self):
        with OptimadeRester("mp") as optimade:
            structs = optimade.get_structures(elements=["Ga", "N"], nelements=2)

        with OptimadeRester("mp") as optimade:
            _filter = 'elements HAS ALL "Ga", "N" AND nelements=2'
            raw_filter_structs = optimade.get_structures_with_filter(_filter)

            # skip if query fails to return any results (e.g. server down or inaccessible)
            if ("mp" in structs) and ("mp" in raw_filter_structs):
                test_struct = next(iter(structs["mp"].values()))
                assert [str(el) for el in test_struct.types_of_species] == ["Ga", "N"]

                assert len(structs["mp"]) == len(
                    raw_filter_structs["mp"]
                ), f"Raw filter {_filter} did not return the same number of results as the query builder."

    def test_get_snls_mp(self):
        with OptimadeRester("mp") as optimade:
            structs = optimade.get_snls(elements=["Ga", "N"], nelements=2)

        with OptimadeRester("mp") as optimade:
            response_field_structs_single = optimade.get_snls(
                elements=["Ga", "N"], nelements=2, additional_response_fields="nsites"
            )
            response_field_structs_set = optimade.get_snls(
                elements=["Ga", "N"], nelements=2, additional_response_fields={"nsites", "nelements"}
            )
            if ("mp" in response_field_structs_single) and ("mp" in response_field_structs_set):
                assert len(structs["mp"]) == len(response_field_structs_single["mp"])
                assert len(structs["mp"]) == len(response_field_structs_set["mp"])

                # Check that the requested response fields appear in the SNL metadata
                s = list(response_field_structs_single["mp"].values())[0]
                sp = list(response_field_structs_set["mp"].values())[0]
                assert "nsites" in s.data["_optimade"]
                assert "nsites" in sp.data["_optimade"]
                assert "nelements" in sp.data["_optimade"]

    # Tests fail in CI for unknown reason, use for development only.
    # def test_get_structures_mcloud_2dstructures(self):
    #
    #     with OptimadeRester("mcloud.2dstructures") as optimade:
    #
    #         structs = optimade.get_structures(elements=["B", "N"], nelements=2)
    #
    #     test_struct = next(iter(structs["mcloud.2dstructures"].values()))
    #
    #     self.assertEqual([str(el) for el in test_struct.types_of_species], ["B", "N"])

    # def test_update_aliases(self):
    #
    #     with OptimadeRester() as optimade:
    #         optimade.refresh_aliases()
    #
    #     self.assertIn("mp", optimade.aliases)

1	# Copyright (c) Pymatgen Development Team.
2	# Distributed under the terms of the MIT License.
3
4	from __future__ import annotations	1✔
5
6	import unittest	1✔
7
8	import requests	1✔
9
10	from pymatgen.core import SETTINGS	1✔
11	from pymatgen.ext.optimade import OptimadeRester	1✔
12	from pymatgen.util.testing import PymatgenTest	1✔
13
14	try:	1✔
15	website_down = requests.get("https://materialsproject.org").status_code != 200	1✔
16	except requests.exceptions.ConnectionError:	×
17	website_down = True	×
18
19
20	@unittest.skipIf(	1✔
21	not SETTINGS.get("PMG_MAPI_KEY") or website_down,
22	"PMG_MAPI_KEY environment variable not set or MP is down.",
23	)
24	class OptimadeTest(PymatgenTest):	1✔
25	def test_get_structures_mp(self):	1✔
26	with OptimadeRester("mp") as optimade:	1✔
27	structs = optimade.get_structures(elements=["Ga", "N"], nelements=2)	1✔
28
29	with OptimadeRester("mp") as optimade:	1✔
30	_filter = 'elements HAS ALL "Ga", "N" AND nelements=2'	1✔
31	raw_filter_structs = optimade.get_structures_with_filter(_filter)	1✔
32
33	# skip if query fails to return any results (e.g. server down or inaccessible)
34	if ("mp" in structs) and ("mp" in raw_filter_structs):	1✔
35	test_struct = next(iter(structs["mp"].values()))	×
36	assert [str(el) for el in test_struct.types_of_species] == ["Ga", "N"]	×
37
38	assert len(structs["mp"]) == len(	×
39	raw_filter_structs["mp"]
40	), f"Raw filter {_filter} did not return the same number of results as the query builder."
41
42	def test_get_snls_mp(self):	1✔
43	with OptimadeRester("mp") as optimade:	1✔
44	structs = optimade.get_snls(elements=["Ga", "N"], nelements=2)	1✔
45
46	with OptimadeRester("mp") as optimade:	1✔
47	response_field_structs_single = optimade.get_snls(	1✔
48	elements=["Ga", "N"], nelements=2, additional_response_fields="nsites"
49	)
50	response_field_structs_set = optimade.get_snls(	1✔
51	elements=["Ga", "N"], nelements=2, additional_response_fields={"nsites", "nelements"}
52	)
53	if ("mp" in response_field_structs_single) and ("mp" in response_field_structs_set):	1✔
54	assert len(structs["mp"]) == len(response_field_structs_single["mp"])	×
55	assert len(structs["mp"]) == len(response_field_structs_set["mp"])	×
56
57	# Check that the requested response fields appear in the SNL metadata
58	s = list(response_field_structs_single["mp"].values())[0]	×
59	sp = list(response_field_structs_set["mp"].values())[0]	×
60	assert "nsites" in s.data["_optimade"]	×
61	assert "nsites" in sp.data["_optimade"]	×
62	assert "nelements" in sp.data["_optimade"]	×
63
64	# Tests fail in CI for unknown reason, use for development only.
65	# def test_get_structures_mcloud_2dstructures(self):
66	#
67	# with OptimadeRester("mcloud.2dstructures") as optimade:
68	#
69	# structs = optimade.get_structures(elements=["B", "N"], nelements=2)
70	#
71	# test_struct = next(iter(structs["mcloud.2dstructures"].values()))
72	#
73	# self.assertEqual([str(el) for el in test_struct.types_of_species], ["B", "N"])
74
75	# def test_update_aliases(self):
76	#
77	# with OptimadeRester() as optimade:
78	# optimade.refresh_aliases()
79	#
80	# self.assertIn("mp", optimade.aliases)

materialsproject / pymatgen / 4075885785

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