def test_forge_fetch_datasets_from_results():
# Get some results
f = Forge(index="mdf")
# Record from OQMD
res01 = f.search("mdf.source_name:oqmd AND mdf.resource_type:record",
advanced=True,
limit=1)
# Record from OQMD with info
res02 = f.search("mdf.source_name:oqmd AND mdf.resource_type:record",
advanced=True,
limit=1,
info=True)
# Records from JANAF
res03 = f.search(
"mdf.source_name:khazana_vasp AND mdf.resource_type:record",
advanced=True,
limit=2)
# Dataset for NIST XPS DB
res04 = f.search(
"mdf.source_name:nist_xps_db AND mdf.resource_type:dataset",
advanced=True)
# Get the correct dataset entries
oqmd = f.search("mdf.source_name:oqmd AND mdf.resource_type:dataset",
advanced=True)[0]
khazana_vasp = f.search(
"mdf.source_name:khazana_vasp AND mdf.resource_type:dataset",
advanced=True)[0]
# Fetch single dataset
res1 = f.fetch_datasets_from_results(res01[0])
assert mdf_toolbox.insensitive_comparison(res1[0], oqmd)
# Fetch dataset with results + info
res2 = f.fetch_datasets_from_results(res02)
assert mdf_toolbox.insensitive_comparison(res2[0], oqmd)
# Fetch multiple datasets
rtemp = res01 + res03
res3 = f.fetch_datasets_from_results(rtemp)
assert len(res3) == 2
assert oqmd in res3
assert khazana_vasp in res3
# Fetch dataset from dataset
res4 = f.fetch_datasets_from_results(res04)
assert mdf_toolbox.insensitive_comparison(res4, res04)
# Fetch entries from current query
f.match_source_names("nist_xps_db")
assert f.fetch_datasets_from_results() == res04
# Fetch nothing
unknown_entry = {"mdf": {"resource_type": "unknown"}}
assert f.fetch_datasets_from_results(unknown_entry) == []
def test_tdb():
tdb1_path = os.path.join(BASE_PATH, "tdb", "PbSSeTe_Na.TDB")
tdb1_record = {
'calphad': {
'phases': [
'LIQUID', 'FCC_A1', 'HALITE', 'HEXAGONAL_A8', 'ORTHORHOMBIC_S',
'BCC_A2', 'NA2TE', 'NATE', 'NATE3', 'NA2SE', 'NASE', 'NASE2',
'NA2S', 'NAS', 'NAS2'
]
},
'material': {
'composition': 'SeVaTeNaSPb'
}
}
tdb2_path = os.path.join(BASE_PATH, "tdb", "test_AuSi.TDB")
tdb2_record = {
'calphad': {
'phases': [
'LIQUID', 'BCC_A2', 'CBCC_A12', 'CUB_A13', 'DIAMOND_A4',
'FCC_A1', 'HCP_A3', 'HCP_ZN'
]
},
'material': {
'composition': 'SiVaAu'
}
}
tdb3_path = os.path.join(BASE_PATH, "tdb", "test_PbTe.TDB")
tdb3_record = {
'calphad': {
'phases': ['LIQUID', 'PBTE', 'HEXAGONAL_A8', 'RHOMBOHEDRAL_A7']
},
'material': {
'composition': 'TeVaPb'
}
}
assert mdf_toolbox.insensitive_comparison(extractors.extract_tdb(
[tdb1_path]),
tdb1_record,
string_insensitive=True)
assert mdf_toolbox.insensitive_comparison(extractors.extract_tdb(
[tdb2_path]),
tdb2_record,
string_insensitive=True)
assert mdf_toolbox.insensitive_comparison(extractors.extract_tdb(
[tdb3_path]),
tdb3_record,
string_insensitive=True)
assert extractors.extract_tdb([NO_DATA_FILE]) == {}
assert extractors.extract_tdb([NA_PATH]) == {}
def test_insensitive_comparison():
# Correct results:
# dbase == d1 always
# dbase == d2 iff string_insensitive=True
# dbase == d3 iff type_insensitive=True
# dbase == d4 never (extra dict key)
# dbase == d5 never (extra list item)
# dbase == d6 never (float not equal)
dbase = {
"aaa": ["a", "zzz", 4, 5, "QQzz"],
"ccc": "AAAABBBBCCCC",
"bbb": 50.00000000000,
"www": (1, 2, 9, 4, 5, "F")
}
d1 = {
"bbb": 50.0,
"aaa": ["a", 5, 4, "zzz", "QQzz"],
"www": (2, 1, 9, 5, "F", 4),
"ccc": "AAAABBBBCCCC"
}
d2 = {
"aaa": ["a", "zzz", 4, 5, "zzqq"],
"ccc": "aaaaBB BBCCC\tC\n",
"bbb": 50.00000000000,
"www": (1, 2, 9, 4, 5, "f")
}
d3 = {
"aaa": ("a", "zzz", 4, 5, "QQzz"),
"ccc": "AAAABBBBCCCC",
"bbb": 50.00000000000,
"www": [1, 2, 9, 4, 5, "F"]
}
d4 = {
"aaa": ["a", "zzz", 4, 5, "QQzz"],
"ccc": "AAAABBBBCCCC",
"bbb": 50.00000000000,
"www": (1, 2, 9, 4, 5, "F"),
"zzz": "abc"
}
d5 = {
"aaa": ["a", "zzz", 4, 5, "QQzz", "zzz"],
"ccc": "AAAABBBBCCCC",
"bbb": 50.00000000000,
"www": (1, 2, 9, 4, 5, "F")
}
d6 = {
"aaa": ["a", "zzz", 4, 5, "QQzz"],
"ccc": "AAAABBBBCCCC",
"bbb": 50.1,
"www": (1, 2, 9, 4, 5, "F")
}
assert mdf_toolbox.insensitive_comparison(dbase, d1) is True
assert mdf_toolbox.insensitive_comparison(dbase, d2) is False
assert mdf_toolbox.insensitive_comparison(
dbase, d2, string_insensitive=True) is True
assert mdf_toolbox.insensitive_comparison(dbase, d3) is False
assert mdf_toolbox.insensitive_comparison(dbase, d3,
type_insensitive=True) is True
assert mdf_toolbox.insensitive_comparison(dbase, d4) is False
assert mdf_toolbox.insensitive_comparison(
dbase, d4, string_insensitive=True, type_insensitive=True) is False
assert mdf_toolbox.insensitive_comparison(dbase, d5) is False
assert mdf_toolbox.insensitive_comparison(
dbase, d5, string_insensitive=True, type_insensitive=True) is False
assert mdf_toolbox.insensitive_comparison(dbase, d6) is False
assert mdf_toolbox.insensitive_comparison(
dbase, d6, string_insensitive=True, type_insensitive=True) is False