abacus: fix bug in reading nspin2 results

pxlxingliang commented 20 hours ago

fix #757

Summary by CodeRabbit

New Features
- Enhanced handling of magnetic moments and forces to ensure consistent three-dimensional vector representation.
- Updated input parameters for calculation configuration to reflect changes in naming conventions and spin configurations.
Tests
- Introduced a new test method to validate behavior with the updated input file, improving test coverage and ensuring accuracy in results.

codspeed-hq[bot] commented 20 hours ago

CodSpeed Performance Report

Merging #758 will not alter performance

_{Comparing pxlxingliang:spin (28a758c) with devel (5916b4f)}

Summary

✅ 2 untouched benchmarks

coderabbitai[bot] commented 20 hours ago

📝 Walkthrough

## Walkthrough The pull request introduces modifications to the `get_mag_force` function in `scf.py`, enhancing its capability to handle magnetic moments and forces by ensuring they are consistently represented as three-dimensional vectors. Changes include checks for single-value inputs, which are expanded to vectors with zero components in the x and y directions. Additionally, the input configuration file `INPUT.scf.nspin2` is updated, and a new test method `test_scf_nspin2` is added to validate the handling of this new input scenario. ## Changes | File | Change Summary | |----------------------------------------|-----------------------------------------------------------------------------------------------------| | dpdata/abacus/scf.py | Modified `get_mag_force` to ensure magnetic moments/forces are three-dimensional vectors. | | tests/abacus.spin/INPUT.scf.nspin2 | Updated `suffix` from `ABACUS` to `ABACUS-nspin2` and changed `nspin` from `4` to `2`. | | tests/test_abacus_spin.py | Added `test_scf_nspin2` method to validate behavior with `INPUT.scf.nspin2` and modified `tearDown`. | ## Assessment against linked issues | Objective | Addressed | Explanation | |----------------------------------------------------|-----------|--------------------------------------------------------| | Ensure `get_mag_force` handles `nspin=2` correctly (#757) | ✅ | | | Update input parameters for `nspin=2` tests (#757) | ✅ | | | Enhance test coverage for `LabeledSystem` (#757) | ✅ | | ## Possibly related PRs - #718: The changes in the `register_mag_data` function and the handling of magnetic data types in this PR are directly related to the modifications made in the `get_mag_force` function of the main PR, as both involve ensuring proper handling of magnetic moments and forces. - #751: This PR also focuses on enhancing the handling of spin and magnetic moment data, which aligns with the changes made in the main PR to ensure consistent representation of magnetic moments and forces as three-dimensional vectors. ## Suggested reviewers - wanghan-iapcm - njzjz

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codecov[bot] commented 19 hours ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 85.15%. Comparing base (5916b4f) to head (28a758c).

Additional details and impacted files

```diff @@ Coverage Diff @@ ## devel #758 +/- ## ========================================== + Coverage 85.14% 85.15% +0.01% ========================================== Files 81 81 Lines 7520 7526 +6 ========================================== + Hits 6403 6409 +6 Misses 1117 1117 ```

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