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Pull Request Overview
This PR refactors the D4 model initialization API by removing the legacy new_d4_model_no_checks and new_d4s_model_no_checks subroutines that lacked proper error handling. The new unified interface requires an error parameter as the first argument, ensuring consistent error propagation throughout the codebase.
- Removed interface blocks and legacy compatibility subroutines from d4.f90 and d4s.f90
- Updated all call sites (60+ instances across test files) to use the new signature with error handling
- Added proper error handling in the compatibility module for external integrations
Reviewed Changes
Copilot reviewed 7 out of 7 changed files in this pull request and generated no comments.
Show a summary per file
| File | Description |
|---|---|
| src/dftd4/model/d4.f90 | Removed interface block and old new_d4_model_no_checks subroutine; renamed new_d4_model_with_checks to new_d4_model |
| src/dftd4/model/d4s.f90 | Removed interface block and old new_d4s_model_no_checks subroutine; renamed new_d4s_model_with_checks to new_d4s_model |
| test/unit/test_periodic.f90 | Updated 8 call sites to include error parameter as first argument |
| test/unit/test_param.f90 | Updated 1 call site to include error parameter as first argument |
| test/unit/test_pairwise.f90 | Updated 6 call sites to include error parameter as first argument |
| test/unit/test_dftd4.f90 | Updated 46 call sites to include error parameter as first argument |
| src/dftd4/compat.f90 | Added error type import and error handling for external API compatibility |
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