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Oxidation States 24 #329

Merged
merged 22 commits into from
Nov 20, 2024
Merged

Oxidation States 24 #329

merged 22 commits into from
Nov 20, 2024

Commits on Jul 25, 2024

  1. Initial cleanup of oxidation state data files 

    Added comment lines on dataset origins
    @aronwalsh
    aronwalsh committed Jul 25, 2024
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  2. ICSD (2024) oxidation states 

    Populated from ICSD API
- raw count json
- raw oxidation state list
- filtered list with > 5 entries per oxidation state
    @aronwalsh
    aronwalsh committed Jul 25, 2024
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Commits on Jul 27, 2024

  1. Create oxidation_states_icsd24_common.txt 

    Add set that lists the oxidation state with the most results for each element
    @aronwalsh
    aronwalsh committed Jul 27, 2024
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Commits on Jul 28, 2024

  1. Update oxidation_states_icsd24_counts.json 

    Final list up to Lr
    @aronwalsh
    aronwalsh committed Jul 28, 2024
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Commits on Aug 15, 2024

  1. Make the filtered 2024 icsd oxidation states available through data_l… 

    …oader
    Anthony Onwuli committed Aug 15, 2024
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  2. Make oxidation_states_icsd24 available through the Element class

    Anthony Onwuli committed Aug 15, 2024
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  3. Merge branch 'docs_updates' of https://github.com/WMD-group/SMACT int… 

    …o oxidationstates24
    Anthony Onwuli committed Aug 15, 2024
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  4. Add oxidation states utility functions

    Anthony Onwuli committed Aug 15, 2024
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  5. Add test files

    Anthony Onwuli committed Aug 15, 2024
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  6. Update ICSD24OxStatesFilter

    Anthony Onwuli committed Aug 15, 2024
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  7. Add tests for utils/oxidation

    Anthony Onwuli committed Aug 15, 2024
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Commits on Aug 21, 2024

  1. Run pre-commit

    @AntObi
    AntObi committed Aug 21, 2024
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  2. Update filter

    @AntObi
    AntObi committed Aug 21, 2024
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  3. Add method for creating species lists

    @AntObi
    AntObi committed Aug 21, 2024
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  4. Add option to format species as 'X1+' or 'X+'

    @AntObi
    AntObi committed Aug 21, 2024
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  5. Add test for oxidation filter

    @AntObi
    AntObi committed Aug 21, 2024
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Commits on Aug 24, 2024

  1. Fixed ICSD24 List 

    Regenerated ICSD24 dataset on oxidation states.

API had returned 0 values for some species, whilst the web version showed results. Overcome by restarting the session for each search.

"oxidation_states_icsd24_filtered" is recommended as the default
    @aronwalsh
    aronwalsh committed Aug 24, 2024
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Commits on Aug 30, 2024

  1. Add function for getting a dataframe of species occurrences

    @AntObi
    AntObi committed Aug 30, 2024
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  2. Update tests and add test for getting occurences

    @AntObi
    AntObi committed Aug 30, 2024
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  3. Update test files

    @AntObi
    AntObi committed Aug 30, 2024
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Commits on Nov 19, 2024

  1. Merge branch 'develop' into oxidationstates24

    @AntObi
    AntObi authored Nov 19, 2024
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Commits on Nov 20, 2024

  1. Run pre-commit

    @AntObi
    AntObi committed Nov 20, 2024
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