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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
202 stars 134 forks source link

fix "ValueError: could not convert string to float: 'ATOMIC_POSITIONS'" #721

Open Youhaojen opened 2 months ago

Youhaojen commented 2 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 2 months ago
Walkthrough ## Walkthrough The pull request introduces significant modifications to the `get_block` and `get_cell` functions in the `dpdata/qe/scf.py` file. The `get_block` function has been refactored to consolidate its logic for extracting lines, while the `get_cell` function has streamlined its handling of the `ibrav` parameter and improved error handling. These changes enhance the clarity and efficiency of the code, focusing on robustness and maintainability. ## Changes | Files | Change Summary | |---------------------------|--------------------------------------------------------------------------------------------------------| | `dpdata/qe/scf.py` | Refactored `get_block` to consolidate two versions into one, improving line extraction logic. Updated `get_cell` to raise `RuntimeError` for invalid `ibrav` values and enhanced handling of `CELL_PARAMETERS`. | ## Sequence Diagram(s) ```mermaid sequenceDiagram participant User participant get_block participant get_cell User->>get_block: Call with lines and start_marker get_block->>get_block: Extract lines until blank or "&" get_block-->>User: Return extracted block User->>get_cell: Call with lines get_cell->>get_cell: Check ibrav value alt ibrav found get_cell->>get_cell: Process CELL_PARAMETERS else ibrav not found get_cell-->>User: Raise RuntimeError end ```

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codspeed-hq[bot] commented 2 months ago

CodSpeed Performance Report

Merging #721 will not alter performance

Comparing Youhaojen:patch-1 (1c85312) with master (c685e62)

Summary

✅ 2 untouched benchmarks

wanghan-iapcm commented 2 months ago

please see https://github.com/deepmodeling/dpdata/pull/724