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| import yaml
import pandas as pd
import numpy as np
from glob import glob
def main():
with open(glob("*.result.yaml")[0], "r") as file:
data = yaml.safe_load(file)
configurations_data = data["configurations"]
is_index_list = []
for index, configuration_id in enumerate(configurations_data.keys(), 1):
configuration_list = configurations_data[configuration_id]["configuration"]
pd_data = pd.DataFrame(configuration_list)
is_index = (pd_data[pd_data.iloc[:, 0] != "0"].index).to_list()
is_index_list.append(is_index)
print("configuration 1-10 interstitial index list:")
print(np.array(is_index_list))
print("\n")
print("same interstitial index between two configuration:")
same_count_list = []
for j in range(0, 9):
for k in range(j + 1, 10):
common_elements = set(is_index_list[j]) & set(is_index_list[k])
count = len(common_elements)
same_count_list.append(count)
print(
f"configuration {j+1}, {k+1}, the number of same vacancy index is: {count}."
)
count_series = pd.Series(same_count_list)
print(f"\nTotal interstitial num is {len(is_index_list[0])};")
print(count_series.describe())
if __name__ == "__main__":
main()
|
