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[FIX] Update values of oxidation states#202

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lmmentel merged 4 commits intomasterfrom
fix/oxidation-states
Nov 6, 2024
Merged

[FIX] Update values of oxidation states#202
lmmentel merged 4 commits intomasterfrom
fix/oxidation-states

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@lmmentel lmmentel commented Nov 4, 2024 •
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Fixes #199

Proposed Changes

  • update values of oxidation states
  • sort values before returning

Updated values:

>>> from mendeleev.fetch import fetch_table
>>> ox = fetch_table("oxidationstates")
>>> print(ox.head(25).to_string())
    id  atomic_number  oxidation_state  category
0    1              1                1      main
1    2              1               -1      main
2    3              3                1      main
3    4              4                0  extended
4    5              4                2      main
5    6              4                1  extended
6    7              5               -5  extended
7    8              5                2  extended
8    9              5                3      main
9   10              5                0  extended
10  11              5               -1  extended
11  12              5                1  extended
12  13              6               -1  extended
13  14              6               -2  extended
14  15              6                0  extended
15  16              6                1  extended
16  17              6                4      main
17  18              6               -4      main
18  19              6                2  extended
19  20              6                3  extended
20  21              6               -3  extended
21  22              7               -3      main
22  23              7                2  extended
23  24              7               -1  extended
24  25              7                5      main

@lmmentel lmmentel added data Data update bugfix labels Nov 4, 2024
@lmmentel lmmentel self-assigned this Nov 4, 2024
@lmmentel lmmentel mentioned this pull request Nov 4, 2024
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github-advanced-security bot found potential problems Nov 5, 2024
View reviewed changes
mendeleev/interfaces/wiki_oxidation_states.py
from mendeleev.db import get_session


def fetch_oxidation_states_table() -> Tag:

Check notice

Code scanning / CodeQL

Explicit returns mixed with implicit (fall through) returns

Mixing implicit and explicit returns may indicate an error as implicit returns always return None.
mendeleev/interfaces/wiki_oxidation_states.py
if __name__ == "__main__":
table = fetch_oxidation_states_table()
parsed = parse_oxidation_states_table(table)
ox = create_pandas(parsed)

Check notice

Code scanning / CodeQL

Unused global variable

The global variable 'ox' is not used.
mendeleev/interfaces/wiki_oxidation_states.py

update = False
if update:
session = get_session(read_only=False)

Check warning

Code scanning / CodeQL

Unreachable code

This statement is unreachable.
@lmmentel lmmentel merged commit 91aaec7 into master Nov 6, 2024
@lmmentel lmmentel deleted the fix/oxidation-states branch November 6, 2024 14:11
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Oxidation states inconsistent with Wikipedia

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