Develop branch updates in preparation for new release #308
Conversation
WalkthroughThe updates involve version increments in the Changes
Sequence Diagram(s)sequenceDiagram
participant User
participant SMACT
User->>SMACT: Request oxidation state processing
SMACT->>SMACT: Use oxidation_states_smact14
SMACT->>User: Return processed results
Thank you for using CodeRabbit. We offer it for free to the OSS community and would appreciate your support in helping us grow. If you find it useful, would you consider giving us a shout-out on your favorite social media? TipsChatThere are 3 ways to chat with CodeRabbit:
Note: Be mindful of the bot's finite context window. It's strongly recommended to break down tasks such as reading entire modules into smaller chunks. For a focused discussion, use review comments to chat about specific files and their changes, instead of using the PR comments. CodeRabbit Commands (Invoked using PR comments)
Other keywords and placeholders
CodeRabbit Configuration File (
|
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## develop #308 +/- ##
===========================================
- Coverage 76.55% 76.46% -0.09%
===========================================
Files 26 26
Lines 2273 2265 -8
===========================================
- Hits 1740 1732 -8
Misses 533 533 ☔ View full report in Codecov by Sentry. |
![coderabbitai[bot]](https://avatars.githubusercontent.com/in/347564?s=60&v=4){kind=small}
There was a problem hiding this comment.
Actionable comments posted: 0
Review details
Configuration used: CodeRabbit UI
Review profile: CHILL
Files selected for processing (6)
- docs/conf.py (1 hunks)
- setup.py (2 hunks)
- smact/init.py (3 hunks)
- smact/properties.py (2 hunks)
- smact/screening.py (6 hunks)
- smact/utils/composition.py (3 hunks)
Files skipped from review due to trivial changes (2)
- docs/conf.py
- smact/properties.py
Additional comments not posted (20)
setup.py (5)
3-3: Author updated to collective representation.The change to "The SMACT Developers" reflects a broader authorship, which is appropriate for collaborative projects.
4-4: Author email updated to match new author representation.The update to "[email protected]" aligns with the new author representation, ensuring consistency in contact details.
8-8: Version number incremented appropriately for new release.The update to "2.7" is consistent with the PR's objective of preparing for a new release.
10-10: Corrected typographical error in maintainer's email variable name.The correction from
__maintaier_email__to__maintainer_email__resolves a previous typographical error, enhancing the code's accuracy and maintainability.
11-11: Date updated to reflect the latest modification.The update to "August 30, 2024" ensures that the metadata reflects the most current modification date.
smact/utils/composition.py (3)
14-14: Docstring updated for clarity inparse_formula.The updated docstring enhances understanding by clearly stating that the function parses a chemical formula into a dictionary of elements and their amounts.
59-59: Docstring updated for clarity incomp_maker.The updated docstring improves documentation by clearly describing the function's purpose and the structure of its input, enhancing usability and understanding.
74-81: Refactoring incomp_makerenhances readability.The use of dictionary comprehension in lines 74-81 improves the readability and conciseness of the code, maintaining the same functionality while making it more elegant.
smact/__init__.py (3)
56-56: New attributeElement.oxidation_states_smact14added for clarity.The addition of
Element.oxidation_states_smact14provides clear documentation of the default oxidation states used in SMACT versions prior to 3.0, enhancing the historical context and usability of the library.
58-60: Updated descriptions for oxidation states enhance documentation accuracy.The updates to the descriptions of
Element.oxidation_states_spandElement.oxidation_states_icsdprovide more precise information about their sources and versions, improving the accuracy and usefulness of the documentation.
170-172: Streamlined assignment fornum_valence_modifiedenhances readability.The use of an inline conditional expression in lines 170-172 simplifies the assignment logic for
num_valence_modified, improving the readability and maintainability of the code without altering its functionality.smact/screening.py (9)
324-324: Update default oxidation state parameter.The default value for
oxidation_states_sethas been changed from"default"to"smact14". This aligns with the PR objectives to update default settings and should be clearly communicated to users to manage expectations regarding backward compatibility.
331-334: Document backward compatibility concerns.The warning added here is crucial for informing users about the changes in default oxidation states in upcoming versions. It's well-placed and clearly states the implications for users upgrading from older versions.
340-340: Clarify available options for oxidation states.The documentation here is enhanced to list all available options for the
oxidation_states_setparameter. This is a positive change as it improves clarity and user understanding of the function's capabilities.
380-380: Map oxidation states to elements.This mapping ensures that the correct oxidation states are used based on the
oxidation_states_setparameter. It's a crucial part of the function's logic to ensure accurate chemical analysis.
392-392: Handle invalid oxidation states input.The exception handling here is robust, providing clear feedback to the user when an invalid oxidation states set is specified. This prevents runtime errors and guides users towards correct usage.
437-437: Update default oxidation state parameter insmact_validity.Similar to
smact_filter, the default foroxidation_states_setis updated to"smact14". Consistency in default parameters across functions is good practice and helps in maintaining predictable behaviour.
443-446: Document backward compatibility concerns insmact_validity.The warning added is identical to that in
smact_filter, maintaining consistency in how changes are communicated across functions. This helps in setting the right expectations for users about the upcoming changes.
452-453: Clarify available options for oxidation states insmact_validity.The documentation here mirrors the changes made in
smact_filter, enhancing consistency and clarity across the codebase. This is beneficial for users who need to understand the implications of their parameter choices.
Line range hint
482-502: Implement oxidation states selection logic insmact_validity.The logic here is similar to that in
smact_filter, ensuring that the correct oxidation states are used based on the user's choice. The exception handling for invalid inputs is also consistent, which is crucial for preventing errors and guiding users.
Develop branch updates in preparation for new release
Description
oxidation_states_smact14smact_filterandsmact_validityto alert users about changing defaultsType of change
How Has This Been Tested?
Test Configuration:
Reviewers
N/A
Checklist:
Summary by CodeRabbit
New Features
smact_filterandsmact_validityfunctions to default tosmact14.Documentation
Bug Fixes