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improves the robustness of VASP OUTCAR energy extraction
- #24
#24
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floatingCatty
merged 4 commits into
deepmodeling:main
deepmodeling/dftio:main
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AsymmetryChou:etot_add
AsymmetryChou/dftio:etot_add
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Nov 26, 2025
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improves the robustness of VASP OUTCAR energy extraction
#24
floatingCatty
merged 4 commits into
deepmodeling:main
deepmodeling/dftio:main
from
AsymmetryChou:etot_add
AsymmetryChou/dftio:etot_add
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Commits
Commits on Nov 22, 2025
更新 read_total_energy 方法以返回 np.float64 类型，并添加成功完成的检查和相应的警告日志
AsymmetryChou
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dd5b436
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add unit test
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be47a3a
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Commits on Nov 23, 2025
增强警告信息以指示OUTCAR文件未成功完成
AsymmetryChou
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36e3765
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Merge branch 'main' into etot_add
AsymmetryChou
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317869d
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