[ENH] Add Mullay's scale of electronegativity#238
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Pull Request Overview
This PR adds Mullay's scale of electronegativity to the codebase by updating models and documentation, and enhances error handling by including exception details. Key changes include:
- Adding the "en_mullay" attribute to both the Element model and its corresponding Alembic migration.
- Updating documentation files (references.bib, electronegativity.rst, data.rst) to include information and a visual for Mullay's electronegativity.
- Modifying error handling in utils.py to print exception details on SQLAlchemy errors.
Reviewed Changes
Copilot reviewed 9 out of 9 changed files in this pull request and generated 2 comments.
Show a summary per file
| File | Description |
|---|---|
| mendeleev/utils.py | Updated exception handling to print error details |
| mendeleev/models.py | Added the "en_mullay" attribute to the Element model |
| docs/source/references.bib | Added bibliographic reference for Mullay's electronegativity |
| docs/source/electronegativity.rst | Included new section and image for Mullay’s electronegativity |
| docs/source/data.rst | Updated dataset table and notes to add "en_mullay" |
| alembic/versions/00d5e4e8fba1_add_mullay_electronegativity.py | Introduced migration for adding the "en_mullay" column |
| CHANGES.rst | Updated changelog with the new feature entry |
There was a problem hiding this comment.
Pull Request Overview
This PR adds Mullay's electronegativity scale to the project and improves error reporting during SQLAlchemy exceptions.
- Changes in mendeleev/models.py include the new column and documentation for Mullay’s scale.
- Documentation updates in docs/source add the appropriate references, equations, and migration details for the new scale.
- An updated exception handler in mendeleev/utils.py now prints exception details.
Reviewed Changes
Copilot reviewed 9 out of 9 changed files in this pull request and generated 1 comment.
Show a summary per file
| File | Description |
|---|---|
| mendeleev/utils.py | Updated exception handler to print additional error details |
| mendeleev/models.py | Added new en_mullay field in data model |
| docs/source/references.bib | Added bibliographic reference for Mullay’s scale |
| docs/source/electronegativity.rst | Included documentation and visualization for Mullay’s scale |
| docs/source/data.rst | Updated data table to include Mullay’s scale |
| alembic/versions/00d5e4e8fba1_add_mullay_electronegativity.py | Created migration for adding en_mullay column |
| CHANGES.rst | Documented the new feature |
There was a problem hiding this comment.
Pull Request Overview
This PR adds Mullay's electronegativity scale to the codebase. It updates the error trace printing in the database update function, modifies the Element model to include Mullay’s electronegativity, updates relevant fetching functions and documentation, and adds an Alembic migration for the new column.
Reviewed Changes
Copilot reviewed 10 out of 10 changed files in this pull request and generated 2 comments.
Show a summary per file
| File | Description |
|---|---|
| mendeleev/utils.py | Updated exception block to print error details |
| mendeleev/models.py | Added en_mullay column and electronegativity_mullay method |
| mendeleev/fetch.py | Included Mullay's scale in data retrieval |
| docs/source/references.bib | Added Mullay reference |
| docs/source/electronegativity.rst | Updated documentation to include Mullay's scale |
| docs/source/data.rst | Updated data table with Mullay's scale information |
| alembic/versions/00d5e4e8fba1_add_mullay_electronegativity.py | Added migration script for Mullay's electronegativity column |
| CHANGES.rst | Documented the enhancement in the changelog |
Fixes #
Proposed Changes