def test_ordering():
"""Tests a live query with ordering."""
from aflow import search, K
result = (search(batch_size=20).select(
K.agl_thermal_conductivity_300K).filter(K.Egap > 6).orderby(
K.agl_thermal_conductivity_300K, True))
assert len(result[80].aurl) > 0
orderby_exclude_result = (search(batch_size=20).select(
K.agl_thermal_conductivity_300K).filter(K.Egap > 6).orderby(
K.auid).exclude(K.auid))
assert orderby_exclude_result.matchbook().startswith("$auid")
def test_ordering():
"""Tests a live query with ordering.
"""
import aflow
import aflow.keywords as kw
result = aflow.search(batch_size=20
).select(kw.agl_thermal_conductivity_300K
).filter(kw.Egap > 6).orderby(kw.agl_thermal_conductivity_300K, True)
assert len(result[80].aurl) > 0
orderby_exclude_result = aflow.search(batch_size=20
).select(kw.agl_thermal_conductivity_300K
).filter(kw.Egap > 6).orderby(kw.auid).exclude(kw.auid)
assert orderby_exclude_result.matchbook().startswith('$auid')
def test_empty_query_result():
import aflow
import aflow.keywords as kw
# Check for auids that end with "aflow", which none do
result = aflow.search(catalog='icsd', batch_size=20
).filter(kw.auid < "aflow")
assert result.N == 0
def paper():
"""Returns a search query that mimics the one shown in the paper
for electrically-insulating heat sinks.
"""
from aflow import search, K
result = (search(batch_size=20).select(
K.agl_thermal_conductivity_300K).filter(K.Egap >= 6).orderby(
K.agl_thermal_conductivity_300K, True))
# Let's pre-fill the responses from the saved JSON files so that the tests
# run faster *and* so that the results are predictable.
import json
result._N = 912
n = -1
with open(curdir / "data0.json") as f:
response = json.loads(f.read())
result.responses[n] = response
n = -2
with open(curdir / "data1.json") as f:
response = json.loads(f.read())
result.responses[n] = response
return result[0:40]
def test_ordering():
"""Tests a live query with ordering.
"""
import aflow
import aflow.keywords as kw
result = aflow.search(batch_size=20).select(
kw.agl_thermal_conductivity_300K).filter(kw.Egap > 6).orderby(
kw.agl_thermal_conductivity_300K, True)
assert len(result[80].aurl) > 0
def _build_query(self):
"""Constructs the :class:`aflow.control.Query` object for requesting
data from the server.
"""
result = aflow.search(self.catalog, self.batch_size)
for f in self.filters:
result = result.filter(f)
result = result.select(*self.select).exclude(*self.exclude)
if self.orderby:
result = result.orderby(self.orderby, self.reverse)
if self.nconfigs:
return result[0:self.nconfigs]
else:
return result
def test_Si():
"""Tests a query for silicon prototypes from ICSD.
"""
import aflow
from aflow import K
Si = aflow.search(catalog="icsd").filter(K.species == 'Si').select(
K.positions_cartesian).exclude(K.Egap)
#We purposefully request across a paging boundary to make sure
#there is continuity.
for i, entry in enumerate(Si[90:110]):
assert "ICSD" in entry.aurl
#Now, get a single item in a set that we haven't queried yet.
assert "ICSD" in Si[220].aurl
#Make sure that the finalization actually works.
N = len(Si.filters)
assert Si.filter(K.Egap > 3) is Si
assert len(Si.filters) == N
def paper():
"""Returns a search query that mimics the one shown in the paper
for electrically-insulating heat sinks.
"""
import aflow
import aflow.keywords as kw
result = aflow.search(batch_size=20).select(
kw.agl_thermal_conductivity_300K).filter(kw.Egap > 6).orderby(
kw.agl_thermal_conductivity_300K, True)
#Let's pre-fill the responses from the saved JSON files so that the tests
#run faster *and* so that the results are predictable.
import json
result._N = 912
n = -1
with open("tests/files/aflow/data.json") as f:
response = json.loads(f.read())
result.responses[n] = response
return result[0:20]
# http://aflowlib.org/
from aflow import K, search
result = search().filter((K.species == "Al") & (K.species == "O")).select(
K.compound, K.Egap)
print('Number of results found:', len(result), '\n')
print("%-20s %-20s" % ('Compound', 'Band Gap (eV)'), '\n')
for entry in result:
print("%-20s %-20s" % (entry.compound, entry.Egap))
def get_initial_aflow_results(nspecies=2, enthalpy_formation_atom=-0.1):
result = search(batch_size=10000).filter((K.nspecies == nspecies) & (
K.enthalpy_formation_atom < enthalpy_formation_atom)).select(
K.species, K.stoich, K.compound, K.auid)
return list(tqdm.tqdm(result))
def test_empty_query_result():
from aflow import search, K
# Check for auids that end with "aflow", which none do
result = search(catalog="ICSD", batch_size=20).filter(K.auid < "aflow")
assert result.N == 0
