def test_load_properties(self):
mpid = 'mp-1153'
mpr = MPRester()
mat = mpr.get_material_for_mpid(mpid)
quantity = next(iter(mat['structure']))
self.assertEqual(quantity.provenance.source, "Materials Project")
self.assertIn('structure', mat.get_symbols())
def generate_composite_data_files():
"""
Generates data files for testing composite graph evaluation.
"""
mpr = MPRester()
mpids = ['mp-13', 'mp-24972']
materials = mpr.get_materials_for_mpids(mpids)
for m in materials:
mpid = [
q.value for q in m.get_quantities()
if q.symbol == "external_identifier_mp"
][0]
with open(os.path.join(TEST_DATA_DIR, '{}.json'.format(mpid)),
'w') as f:
qs = jsanitize(m.get_quantities(), strict=True)
json.dump(qs, f)
def test_super_evaluate(self):
"""
Tests the graph's composite material evaluation.
"""
mpr = MPRester()
m1 = mpr.get_material_for_mpid("mp-13")
m2 = mpr.get_material_for_mpid("mp-24972")
sm = CompositeMaterial([m1, m2])
g = Graph()
sm = g.super_evaluate(sm)
self.assertTrue(
'pilling_bedworth_ratio' in sm._symbol_to_quantity.keys(),
"Super Evaluate failed to derive expected outputs.")
self.assertTrue(
len(sm._symbol_to_quantity['pilling_bedworth_ratio']) > 0,
"Super Evaluate failed to derive expected outputs.")
def test_super_evaluate(self):
"""
Tests the graph's composite material evaluation.
"""
mpr = MPRester()
m1 = mpr.get_material_for_mpid("mp-13")
# Temporary hack for problem with zero band-gap materials
m1.remove_symbol("band_gap_pbe")
m1.add_quantity(Quantity("band_gap", 0.0))
m2 = mpr.get_material_for_mpid("mp-24972")
sm = CompositeMaterial([m1, m2])
g = Graph()
sm = g.super_evaluate(sm, allow_model_failure=False)
self.assertTrue('pilling_bedworth_ratio' in sm._symbol_to_quantity.keys(),
"Super Evaluate failed to derive expected outputs.")
self.assertTrue(len(sm._symbol_to_quantity['pilling_bedworth_ratio']) > 0,
"Super Evaluate failed to derive expected outputs.")
class MPResterTest(unittest.TestCase):
def setUp(self):
mpid = 'mp-1153'
self.mpr = MPRester()
self.mat = self.mpr.get_material_for_mpid(mpid)
def test_load_properties(self):
mpid = 'mp-1153'
mpr = MPRester()
mat = mpr.get_material_for_mpid(mpid)
quantity = next(iter(mat['structure']))
self.assertEqual(quantity.provenance.source['source'],
"Materials Project")
self.assertIn('structure', mat.get_symbols())
def test_get_mpid_from_formula(self):
mp_id = self.mpr.get_mpid_from_formula("Si")
self.assertEqual("mp-149", mp_id)
def test_get_properties_for_mpids(self):
props = self.mpr.get_properties_for_mpids(["mp-124", "mp-81"])
self.assertAlmostEqual(props[0]['e_above_hull'], 0)
self.assertAlmostEqual(props[1]['pretty_formula'], 'Au')
def test_get_properties_for_mpid(self):
props = self.mpr.get_properties_for_mpid("mp-2")
self.assertEqual(props['pretty_formula'], "Pd")
def test_get_materials_for_mpids(self):
ag, au = self.mpr.get_materials_for_mpids(["mp-124", "mp-81"])
self.assertEqual(list(ag['external_identifier_mp'])[0].value, 'mp-124')
self.assertEqual(list(au['external_identifier_mp'])[0].value, 'mp-81')
def test_get_materials_for_mpid(self):
pd = self.mpr.get_material_for_mpid("mp-2")
self.assertEqual(list(pd['external_identifier_mp'])[0].value, 'mp-2')
def test_apply_material_to_graph(self):
g = Graph()
new_mat = g.evaluate(self.mat)
# TODO:
# For some reason Travis and this version are not commensurate
# 257 != 263, should resolve this
self.assertGreater(len(new_mat.get_quantities()), 250)
import unittest
from propnet.core.graph import Graph
from propnet.ext.matproj import MPRester
from propnet.models import add_builtin_models_to_registry
mpr = MPRester()
@unittest.skipIf(mpr.api_key == "",
"No API key provided. Skipping MPRester tests.")
class MPResterTest(unittest.TestCase):
@classmethod
def setUpClass(cls):
add_builtin_models_to_registry()
cls.mpr = mpr
mpid = 'mp-1153'
cls.mat = cls.mpr.get_material_for_mpid(mpid)
def test_load_properties(self):
mpid = 'mp-1153'
mat = self.mpr.get_material_for_mpid(mpid)
quantity = next(iter(mat['structure']))
self.assertEqual(quantity.provenance.source['source'],
"Materials Project")
self.assertIn('structure', mat.get_symbols())
def test_get_mpid_from_formula(self):
mp_id = self.mpr.get_mpid_from_formula("Si")
self.assertEqual("mp-149", mp_id)
def setUp(self):
mpid = 'mp-1153'
self.mpr = MPRester()
self.mat = self.mpr.get_material_for_mpid(mpid)
def test_load_properties(self):
mpid = 'mp-1153'
mpr = MPRester()
mat = mpr.get_material_for_mpid(mpid)
self.assertIn('structure', mat.get_symbols())
from collections import OrderedDict
# noinspection PyUnresolvedReferences
import propnet.symbols
from propnet.core.registry import Registry
from propnet import ureg, logger
from propnet.core.quantity import QuantityFactory
from propnet.core.materials import Material
from propnet.core.graph import Graph
from propnet.ext.matproj import MPRester
from propnet.ext.aflow import AflowAdapter
MPR = MPRester()
AFA = AflowAdapter()
graph_evaluator = Graph(parallel=True, max_workers=4)
# explicitly making this an OrderedDict so we can go back from the
# display name to the symbol name
# Removed condition symbols from table until we can handle combinatorics blow-up that results
# from adding a temperature -cml
# TODO: Add condition symbols back when combinartorics problem solved
SCALAR_SYMBOLS = OrderedDict({
k: v
for k, v in sorted(Registry("symbols").items(),
key=lambda x: x[1].display_names[0])
if (v.category == 'property' and v.shape == 1)
})
ROW_IDX_TO_SYMBOL_NAME = [symbol for symbol in SCALAR_SYMBOLS.keys()]