def test_simulated(self):
exp_dataframe = pd.read_pickle(
os.path.join(CAMD_TEST_FILES, "mn-ni-o-sb.pickle"))
experiment = ATFSampler(exp_dataframe)
candidate_data = exp_dataframe.iloc[:, :-11]
# Set up agents and loop parameters
agent = AgentStabilityAdaBoost(
model=MLPRegressor(hidden_layer_sizes=(84, 50)),
n_query=2,
hull_distance=0.2,
exploit_fraction=1.0,
uncertainty=True,
alpha=0.5,
diversify=True,
n_estimators=20)
analyzer = StabilityAnalyzer(hull_distance=0.2)
# Reduce seed_data
icsd_data = load_dataframe("oqmd1.2_exp_based_entries_featurized_v2")
seed_data = filter_dataframe_by_composition(icsd_data, "MnNiOSb")
leftover = ~icsd_data.index.isin(seed_data.index)
# Add some random other data to test compositional flexibility
seed_data = seed_data.append(icsd_data.loc[leftover].sample(30))
del icsd_data
with ScratchDir('.'):
campaign = ProtoDFTCampaign(candidate_data=candidate_data,
agent=agent,
experiment=experiment,
analyzer=analyzer,
seed_data=seed_data,
heuristic_stopper=5)
campaign.autorun()
self.assertTrue(os.path.isfile('hull_finalized.png'))
def test_simulated(self):
exp_dataframe = pd.read_pickle(
os.path.join(CAMD_TEST_FILES, "mn-ni-o-sb.pickle"))
experiment = ATFSampler(exp_dataframe)
candidate_data = exp_dataframe.iloc[:, :-11]
agent = RandomAgent(n_query=2)
analyzer = StabilityAnalyzer(hull_distance=0.2)
# Reduce seed_data
seed_data = load_dataframe("oqmd1.2_exp_based_entries_featurized_v2")
seed_data = filter_dataframe_by_composition(seed_data, "MnNiOSb")
with ScratchDir('.'):
campaign = ProtoDFTCampaign(candidate_data=candidate_data,
agent=agent,
experiment=experiment,
analyzer=analyzer,
seed_data=seed_data,
heuristic_stopper=5)
campaign.autorun()