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deepmodeling / dpdata

A Python package for manipulating atomistic data of software in computational science
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
203 stars 134 forks source link

Fix: qe/pw/scf unit conversion is not consistent with dpdata #725

Closed wanghan-iapcm closed 2 months ago

wanghan-iapcm commented 2 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 2 months ago
Walkthrough ## Walkthrough The changes involve restructuring the `dpdata/qe/scf.py` file by modifying import statements and enhancing the logic of the `get_block` and `get_stress` functions. A new configuration file `na.in` for sodium SCF calculations is introduced, specifying various parameters for the simulation. Additionally, the test suite is updated with modifications to the `TestPWSCFSinglePointEnergy` class and the addition of a new `TestNa` class, which expands the testing coverage for sodium systems. ## Changes | Files | Change Summary | |------------------------------------------|-------------------------------------------------------------------------------------------------------------| | `dpdata/qe/scf.py` | Restructured imports, refined logic in `get_block` and `get_stress` functions for improved robustness. | | `tests/qe.scf/na.in` | Introduced configuration parameters for SCF calculation of sodium, detailing control, system, and cell parameters. | | `tests/test_qe_pw_scf.py`, `tests/test_qe_pw_scf_energy_bug.py` | Modified `test_energy` assertions to use relative comparisons; added `TestNa` class for sodium system verification. | ## Sequence Diagram(s) ```mermaid sequenceDiagram participant User participant SCF_Calculation participant TestSuite User->>SCF_Calculation: Initiate SCF calculation with parameters from na.in SCF_Calculation->>SCF_Calculation: Process input parameters SCF_Calculation->>User: Return results User->>TestSuite: Run tests TestSuite->>TestSuite: Validate energy calculations TestSuite->>TestSuite: Verify sodium system properties TestSuite->>User: Return test results ```

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codspeed-hq[bot] commented 2 months ago

CodSpeed Performance Report

Merging #725 will not alter performance

Comparing wanghan-iapcm:fix-qe-scf-unit (6ff56c0) with devel (2648d50)

Summary

✅ 2 untouched benchmarks

codecov[bot] commented 2 months ago

Codecov Report

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

Project coverage is 84.42%. Comparing base (2648d50) to head (6ff56c0). Report is 1 commits behind head on devel.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #725 +/- ## ========================================== - Coverage 84.42% 84.42% -0.01% ========================================== Files 81 81 Lines 7095 7094 -1 ========================================== - Hits 5990 5989 -1 Misses 1105 1105 ```

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