def test_plot_hull(self):
df = pd.read_csv(os.path.join(CAMD_TEST_FILES, "test_df_analysis.csv"),
index_col="id")
df['Composition'] = df['formula']
# Test 2D
with ScratchDir('.'):
analyzer = StabilityAnalyzer(hull_distance=0.1)
filtered = filter_dataframe_by_composition(df, "TiO")
analyzer.plot_hull(filtered, new_result_ids=["mp-685151", "mp-755875"],
filename="hull.png")
self.assertTrue(os.path.isfile("hull.png"))
# Test 3D
with ScratchDir('.'):
analyzer.hull_distance = 0.05
filtered = filter_dataframe_by_composition(df, "TiNO")
analyzer.plot_hull(filtered, new_result_ids=["mp-776280", "mp-30998"],
filename="hull.png")
self.assertTrue(os.path.isfile("hull.png"))
def update_run(folder):
"""
Updates existing runs in s3 to include plots
Returns:
List of modified chemsys
"""
required_files = ["seed_data.pickle", "report.log"]
with cd(folder):
if os.path.isfile("error.json"):
error = loadfn("error.json")
print("{} ERROR: {}".format(folder, error))
if not all([os.path.isfile(fn) for fn in required_files]):
print("{} ERROR: no seed data, no analysis to be done")
else:
analyzer = StabilityAnalyzer(hull_distance=0.2)
# Generate report plots
for iteration in range(0, 25):
print("{}: {}".format(folder, iteration))
if not os.path.isdir(str(iteration)) or not os.path.isdir(
str(iteration - 1)):
continue
with open(os.path.join(str(iteration), "seed_data.pickle"),
"rb") as f:
result_df = pickle.load(f)
all_result_ids = loadfn(
os.path.join(str(iteration - 1),
"consumed_candidates.json"))
new_result_ids = loadfn(
os.path.join(str(iteration - 1),
"submitted_experiment_requests.json"))
analyzer.plot_hull(df=result_df,
new_result_ids=new_result_ids,
all_result_ids=all_result_ids,
filename="hull_{}.png".format(iteration),
finalize=False)
Campaign.generate_report_plot()
