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ICCMS-CALYPSO / CALYPSO-kit

CALYPSO kit
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pso_ini与pso_opt无法解析包含"-"的结构首行 #7

Closed ixsluo closed 1 year ago

ixsluo commented 1 year ago

Bug description

psoini和psoopt文件中，通过行识别结构块，无法识别形如“Lu-H”这样的块

How to reproduce the bug

No response

Error messages and logs

# Error messages and logs here please

Environment

Current environment ``` #- OS (e.g., Linux): #- App version (e.g., 1.0) #- Python version (e.g., 3.9): ```

More info

  1. 修复ini-opt解析
  2. 解析时同时计算properties，避免patch
  3. 解析遗漏的目录并补充到数据库中