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Arkane matching method name #814
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Pull request overview
This PR adds support for optional 4-digit year suffixes to distinguish method variants in the Arkane database (e.g., b97d3 vs b97d32023). The implementation allows users to omit the year (ARC matches the latest available), specify an explicit year, or receive warnings when a requested year is unavailable.
Key changes:
- Added
yearparameter to theLevelclass with validation requiring 4-digit integers - Implemented flexible method/basis matching logic with year-aware searching in Arkane database
- Enhanced error reporting to list available years when a requested year is not found
Reviewed changes
Copilot reviewed 5 out of 5 changed files in this pull request and generated 7 comments.
Show a summary per file
| File | Description |
|---|---|
| docs/source/advanced.rst | Documents the new year parameter with usage examples |
| arc/level.py | Adds year attribute with 4-digit validation and updates string representations |
| arc/level_test.py | Adds test for year validation (rejects 2-digit, accepts 4-digit) |
| arc/statmech/arkane.py | Core implementation: adds normalization functions, year-aware matching logic, and improved error messages; also adds spinMultiplicity to non-SMILES species template and thread limit environment variables |
| arc/statmech/arkane_test.py | Adds test for year-not-found warning behavior and year in _level_to_str |
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RMG-database for AEC has the suffix of years for methods and this can cause issues for ARC when it attempts to find a method/basis if the user does not provide the year. This PR is meant to allow for the following: