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一些小修改

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koko
2025-11-19 12:23:17 +08:00
parent 95d719cc1e
commit 80ae03c8c1
25 changed files with 2291 additions and 17 deletions
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mcp/softBV_remake.py
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@@ -560,7 +560,7 @@ def _parse_print_cube_output(raw_text: str) -> PrintCubeResult:
matrix.append(parts)
return matrix
# Find key lines and parse data
# Find key lines and parse raw
name = re.search(r"CELL: name: (.*)", raw_text).group(1).strip()
total_atoms = int(re.search(r"CELL: total atom: (\d+)", raw_text).group(1))