增加扩胞逻辑
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@@ -214,9 +214,9 @@ class DatabaseAnalyzer:
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return self.scheduler.submit_slurm_job(script, script_path)
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return self.scheduler.submit_slurm_job(script, script_path)
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# 更新 _compute_statistics 方法
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# 更新 _compute_statistics 方法
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def _compute_statistics(self, report: DatabaseReport):
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def _compute_statistics(self, report: DatabaseReport):
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"""计算统计数据(含扩胞分析)"""
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"""计算统计数据(含扩胞分析)"""
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for info in report.all_structures:
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for info in report.all_structures:
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