def test_get_df_user_input():
""" Check for input type"""
try:
data_compile.get_df_user(1)
raise Exception()
except TypeError:
pass
try:
data_compile.get_df_user('text')
raise Exception()
except TypeError:
pass
def test_get_df_user_edge_cases():
""" Check for edge cases"""
edge_cases = [
path + '/samples/empty.txt', path + '/samples/less_than_4.txt'
]
try:
data_compile.get_df_user([edge_cases[0]])
raise Exception()
except ValueError:
pass
try:
data_compile.get_df_user([edge_cases[1]])
raise Exception()
except ValueError:
pass
def test_atom_connect_col():
""" Check for existed connect_to column"""
# dataframe already have connect_to column
[_, test_bond] = data_compile.get_df(path + '/samples/user.txt')
test_df = data_compile.get_df_user([path + '/samples/user.txt'])
try:
data_compile.atom_connect(test_df, test_bond)
raise Exception()
except ValueError:
pass
def test_atom_periodic_number_convert_periodic_col():
""" Check for existed periodic number column"""
# dataframe already have periodic column
test_df = data_compile.get_df_user([path + '/samples/user.txt'])
try:
data_compile.atom_periodic_number_convert(test_df)
raise Exception()
except ValueError:
pass
from optimol import data_compile
import pandas as pd
import os
print('testing')
id_list = data_compile.get_id()
print(id_list)
# print(os.getcwd())
user_set = data_compile.get_df_user(['user.txt'])
# print(user_set)
# this give the dataframes from database using the id
data = data_compile.get_df_database(id_list[34])
for item in data:
print(item)
user_set = data_compile.get_df_user(['user.txt'])
print(user_set)