1659 lines
60 KiB
Python
1659 lines
60 KiB
Python
# softbv_mcp_refactored.py
|
||
#
|
||
# 这是 softBV 工具集的重构版本。
|
||
#
|
||
# - 核心框架: 保持了原有的 SSH 生命周期管理和远程环境激活机制 [6]。
|
||
# - 重构起点: 暂时移除了旧的 softbv_info, softbv_md, softbv_gen_cube 函数。
|
||
# - 新增工具: 包含一个新的、功能单一的 `softbv_print_cell` 工具，用于执行 `softBV.x --print-cell` [6]。
|
||
#
|
||
# 依赖:
|
||
# pip install "mcp[cli]" asyncssh pydantic
|
||
#
|
||
# 用法:
|
||
# 1. 直接运行进行测试: `python softbv_mcp_refactored.py`
|
||
# 2. 或集成到 Starlette (main.py):
|
||
# from softbv_mcp_refactored import create_softbv_mcp
|
||
# softbv_mcp = create_softbv_mcp()
|
||
# Mount("/softbv-new", app=softbv_mcp.streamable_http_app())
|
||
|
||
import os
|
||
import posixpath
|
||
import asyncio
|
||
from dataclasses import dataclass
|
||
from typing import Any
|
||
from collections.abc import AsyncIterator
|
||
from contextlib import asynccontextmanager
|
||
|
||
import asyncssh
|
||
from pydantic import BaseModel, Field
|
||
|
||
from mcp.server.fastmcp import FastMCP, Context
|
||
from mcp.server.session import ServerSession
|
||
|
||
import re # 确保导入 re 模块
|
||
|
||
# ========= 1. 配置与常量 =========
|
||
# 这些配置与您之前的脚本保持一致，可以从环境变量或硬编码中获取。
|
||
|
||
# 从 lifespan.py 或其他配置文件导入，如果它们存在的话
|
||
try:
|
||
from lifespan import REMOTE_HOST, REMOTE_USER, PRIVATE_KEY_PATH
|
||
except ImportError:
|
||
# 如果找不到，则使用默认值
|
||
REMOTE_HOST = os.getenv("REMOTE_HOST", "202.121.182.208")
|
||
REMOTE_USER = os.getenv("REMOTE_USER", "koko125")
|
||
PRIVATE_KEY_PATH = os.getenv("PRIVATE_KEY_PATH", "D:/tool/tool/id_rsa.txt")
|
||
|
||
# softBV 环境相关的固定路径
|
||
SOFTBV_PROFILE = os.getenv("SOFTBV_PROFILE", "/cluster/home/koko125/script/softBV.sh")
|
||
SOFTBV_BIN = os.getenv("SOFTBV_BIN", "/cluster/home/koko125/tool/softBV-GUI_linux/bin/softBV.x")
|
||
DEFAULT_WORKDIR = os.getenv("DEFAULT_WORKDIR", f"/cluster/home/{REMOTE_USER}/sandbox")
|
||
|
||
class PPTUnitaryItem(BaseModel):
|
||
"""PROPERTY_UNITARY 表中的一行数据"""
|
||
type: str
|
||
an: int = Field(description="Atomic Number")
|
||
softness: float
|
||
rc: float = Field(description="Cutoff Radius")
|
||
q: float = Field(description="Charge")
|
||
|
||
class PPTBinaryItem(BaseModel):
|
||
"""PROPERTY_BINARY 表中的一行数据"""
|
||
cation: str
|
||
anion: str
|
||
D_0: float
|
||
R_min: float
|
||
b: float
|
||
R_0: float
|
||
R_cutoff: float
|
||
|
||
class PPTResult(BaseModel):
|
||
"""'--print-ppt' 命令的完整结构化解析结果"""
|
||
screening_factor: float | None = Field(description="最终计算出的 screening factor")
|
||
unitary_properties: list[PPTUnitaryItem] = Field(description="一元属性列表")
|
||
binary_properties: list[PPTBinaryItem] = Field(description="二元属性列表")
|
||
raw_output: str = Field(description="命令的完整原始标准输出")
|
||
|
||
|
||
class GenCubeDefaultArgs(BaseModel):
|
||
"""用于'--gen-cube'的默认参数模式"""
|
||
input_cif: str = Field(description="远程 CIF 文件路径")
|
||
type: str = Field(description="导电离子类型 (例如 'Li')")
|
||
os: int = Field(description="导电离子氧化态 (例如 1)")
|
||
|
||
class GenCubeFullArgs(BaseModel):
|
||
"""用于'--gen-cube'的全参数模式"""
|
||
input_cif: str = Field(description="远程 CIF 文件路径")
|
||
type: str = Field(description="导电离子类型")
|
||
os: int = Field(description="导电离子氧化态")
|
||
sf: float = Field(description="自定义 screening factor (非正值则自动计算)")
|
||
resolution: float = Field(description="体素分辨率")
|
||
ignore_conducting_ion: bool = Field(description="是否在计算中忽略导电离子")
|
||
periodic: bool = Field(description="是否使用周期性边界条件")
|
||
output_name: str | None = Field(default=None, description="输出文件的前缀 (可选)")
|
||
|
||
class GenCubeResult(BaseModel):
|
||
"""'--gen-cube' 命令的执行结果"""
|
||
command_used: str
|
||
working_directory: str
|
||
exit_status: int
|
||
log_file: str = Field(description="远程服务器上的完整日志文件路径")
|
||
output_head: str = Field(description="日志文件的前40行，用于快速预览")
|
||
output_tail: str = Field(description="日志文件的后40行，用于查看最终结果")
|
||
new_files: list[str] = Field(description="执行后新生成的文件列表")
|
||
elapsed_seconds: int = Field(description="任务总耗时（秒）")
|
||
|
||
|
||
class BVSumItem(BaseModel):
|
||
"""每个离子的键价和 (Bond Valence Sum)"""
|
||
name: str = Field(description="离子名称")
|
||
type: str = Field(description="离子类型")
|
||
occ: float = Field(description="占有率 (occupancy)")
|
||
bv_sum: float = Field(description="键价和 (bond valence sum)")
|
||
|
||
class BVPairItem(BaseModel):
|
||
"""离子对之间的键价"""
|
||
name1: str
|
||
type1: str
|
||
occ1: float
|
||
name2: str
|
||
type2: str
|
||
occ2: float
|
||
bv: float = Field(description="键价 (bond valence)")
|
||
|
||
|
||
class CalBVResult(BaseModel):
|
||
"""
|
||
'--cal-bv' 命令的优化版结构化解析结果。
|
||
为了避免返回内容过大，只返回关键摘要和数据预览。
|
||
"""
|
||
global_instability_index: float | None = Field(None, description="全局不稳定性指数 (GII)")
|
||
suggested_stability: str | None = Field(None, description="建议的稳定性 (例如 'stable')")
|
||
|
||
# 摘要信息
|
||
total_bv_sums: int = Field(0, description="键价和 (BVS) 条目总数")
|
||
total_bv_pairs: int = Field(0, description="键价对 (BV pairs) 条目总数")
|
||
|
||
# 数据预览 (例如前 20 条)
|
||
bv_sums_preview: list[BVSumItem] = Field(description="键价和列表的预览")
|
||
bv_pairs_preview: list[BVPairItem] = Field(description="键价对列表的预览")
|
||
|
||
# 原始输出仍然保留，以备 AI 需要时自行解析
|
||
raw_output_head: str = Field(description="命令原始标准输出的前 50 行")
|
||
raw_output_tail: str = Field(description="命令原始标准输出的后 50 行")
|
||
class CubeAtomInfo(BaseModel):
|
||
"""从 .cube 文件中解析出的单个原子信息"""
|
||
index: int
|
||
name: str | None = None
|
||
type: str
|
||
os: int = Field(description="Oxidation State")
|
||
x_f: tuple[float, float, float] = Field(description="Fractional coordinates")
|
||
occ: float = Field(description="Occupancy")
|
||
|
||
class CubeCellParams(BaseModel):
|
||
"""晶格常数"""
|
||
a: float
|
||
b: float
|
||
c: float
|
||
|
||
class CubeCellAngles(BaseModel):
|
||
"""晶格角度"""
|
||
alpha: float
|
||
beta: float
|
||
gamma: float
|
||
|
||
class PrintCubeResult(BaseModel):
|
||
"""'--print-cube' 命令的完整结构化解析结果"""
|
||
name: str = Field(description="Cube 文件名")
|
||
cell_vector_matrix: list[list[float]] = Field(description="晶胞矢量矩阵")
|
||
cell_parameters: CubeCellParams
|
||
cell_angles: CubeCellAngles
|
||
total_atoms: int
|
||
atoms: list[CubeAtomInfo] = Field(description="原子信息列表")
|
||
cube_size: tuple[int, int, int]
|
||
cube_cell_vector: list[list[float]]
|
||
cube_voxel_vector: list[list[float]] = Field(description="Voxel vector in Angstroms")
|
||
raw_output: str = Field(description="命令的完整原始标准输出")
|
||
|
||
class CalGIIResult(BaseModel):
|
||
"""'--cal-gii' 命令的结构化解析结果"""
|
||
global_instability_index: float | None = Field(None, description="全局不稳定性指数 (GII)")
|
||
suggested_stability: str | None = Field(None, description="建议的稳定性 (例如 'stable')")
|
||
raw_output: str = Field(description="命令的完整原始标准输出")
|
||
|
||
class CoordinationItem(BaseModel):
|
||
"""'--cal-cn' 输出表格中的一行"""
|
||
index: int
|
||
shell: int
|
||
coordinated_type: str
|
||
r: float = Field(description="距离 (Å)")
|
||
occ: float = Field(description="占有率")
|
||
n: float = Field(description="累计配位数")
|
||
rds: float
|
||
|
||
class CalCNResult(BaseModel):
|
||
"""'--cal-cn' 命令的结构化解析结果"""
|
||
center_atom: str | None = Field(None, description="中心原子名称")
|
||
coordination_number: float | None = Field(None, description="总配位数")
|
||
coordination_details: list[CoordinationItem] = Field(description="配位详细信息列表")
|
||
raw_output: str = Field(description="命令的完整原始标准输出")
|
||
|
||
class CalSymResult(BaseModel):
|
||
"""'--cal-sym' 命令的结构化解析结果"""
|
||
determined_space_group: str | None = Field(None, description="最终确定的空间群")
|
||
fits_to_symmetries: list[str] = Field(description="计算过程中拟合到的所有对称性列表")
|
||
raw_output: str = Field(description="命令的完整原始标准输出")
|
||
|
||
class CalTotEnResult(BaseModel):
|
||
"""'--cal-tot-en' 命令的结构化解析结果"""
|
||
total_energy_eV: float | None = Field(None, description="计算出的总能量 (eV)")
|
||
screening_factor_used: float | None = Field(None, description="计算中使用的 screening factor (sf)")
|
||
raw_output: str = Field(description="命令的完整原始标准输出")
|
||
|
||
class AnalyzePathwayArgs(BaseModel):
|
||
"""'--gh' (pathway analysis) 命令的输入参数"""
|
||
input_cif: str = Field(description="用于标记位点的远程 CIF 文件路径")
|
||
input_cube: str = Field(description="包含势能数据的远程 Cube 文件路径")
|
||
type: str = Field(description="导电离子类型 (例如 'Li')")
|
||
os: int = Field(description="导电离子氧化态 (例如 1)")
|
||
barrier_max: float | None = Field(None, description="最大势垒，低于此值的路径才会被显示")
|
||
periodic: bool = Field(True, description="是否将 cube 文件视为周期性的")
|
||
|
||
class PercolationThresholds(BaseModel):
|
||
"""从 '--gh' 命令输出中解析的渗流阈值"""
|
||
e_total: float | None = Field(None, alias="e", description="总网络的阈值")
|
||
e_1D: float | None = Field(None, description="一维传导网络的阈值")
|
||
e_2D: float | None = Field(None, description="二维传导网络的阈值")
|
||
e_3D: float | None = Field(None, description="三维传导网络的阈值")
|
||
e_loop: float | None = Field(None, description="循环路径的阈值")
|
||
|
||
class AnalyzePathwayResult(BaseModel):
|
||
"""'--gh' 命令的完整结构化解析结果"""
|
||
command_used: str
|
||
working_directory: str
|
||
exit_status: int
|
||
thresholds: PercolationThresholds | None = Field(None, description="计算出的渗流阈值")
|
||
new_files: list[str] = Field(description="执行后新生成的文件列表 (例如 *.gh.cif)")
|
||
raw_output: str = Field(description="命令的完整原始标准输出")
|
||
|
||
|
||
class MDDefaultArgs(BaseModel):
|
||
"""用于 '--md' 的默认参数模式"""
|
||
input_cif: str = Field(description="远程 CIF 文件路径")
|
||
type: str = Field(description="导电离子类型 (例如 'Li')")
|
||
os: int = Field(description="导电离子氧化态 (例如 1)")
|
||
|
||
class MDFullArgs(BaseModel):
|
||
"""用于 '--md' 的全参数模式"""
|
||
input_cif: str = Field(description="远程 CIF 文件路径")
|
||
type: str = Field(description="导电离子类型")
|
||
os: int = Field(description="导电离子氧化态")
|
||
sf: float = Field(description="自定义 screening factor")
|
||
temperature: float = Field(description="温度 (K)")
|
||
t_end: float = Field(description="生产时间 (ps)")
|
||
t_equil: float = Field(description="平衡时间 (ps)")
|
||
dt: float = Field(description="时间步长 (ps)")
|
||
t_log: float = Field(description="采样间隔 (ps)")
|
||
|
||
class MDResultProperties(BaseModel):
|
||
"""从 '--md' 输出中解析出的最终物理属性"""
|
||
displacement: float | None = None
|
||
diffusivity: float | None = None
|
||
mobility: float | None = None
|
||
conductivity: float | None = None
|
||
|
||
class MDResult(BaseModel):
|
||
"""'--md' 命令的完整结构化执行结果"""
|
||
command_used: str
|
||
working_directory: str
|
||
exit_status: int
|
||
final_properties: MDResultProperties | None = Field(None, description="计算出的最终电导率等属性")
|
||
log_file: str = Field(description="远程服务器上的完整日志文件路径")
|
||
output_head: str = Field(description="日志文件的前40行")
|
||
output_tail: str = Field(description="日志文件的后40行，包含最终结果")
|
||
new_files: list[str] = Field(description="执行后新生成的文件列表")
|
||
elapsed_seconds: int = Field(description="任务总耗时（秒）")
|
||
|
||
|
||
class KMCDefaultArgs(BaseModel):
|
||
"""用于 '--kmc' 的默认参数模式"""
|
||
input_cif: str = Field(description="远程 CIF 文件路径")
|
||
input_cube: str = Field(description="远程 Cube 文件路径")
|
||
type: str = Field(description="导电离子类型 (例如 'Li')")
|
||
os: int = Field(description="导电离子氧化态 (例如 1)")
|
||
|
||
class KMCFullArgs(BaseModel):
|
||
"""用于 '--kmc' 的全参数模式"""
|
||
input_cif: str = Field(description="远程 CIF 文件路径")
|
||
input_cube: str = Field(description="远程 Cube 文件路径")
|
||
type: str = Field(description="导电离子类型")
|
||
os: int = Field(description="导电离子氧化态")
|
||
supercell: tuple[int, int, int] | None = Field(None, description="超胞维度 (s0, s1, s2)")
|
||
sf: float | None = Field(None, description="自定义 screening factor")
|
||
temperature: float | None = Field(None, description="温度 (K)")
|
||
t_limit: float | None = Field(None, description="时间限制 (ps)")
|
||
step_limit: int | None = Field(None, description="步数限制")
|
||
step_log: int | None = Field(None, description="日志记录步数间隔")
|
||
cutoff: float | None = Field(None, description="库仑排斥截断半径")
|
||
|
||
class KMCResultVector(BaseModel):
|
||
"""表示一个标量和一个矢量分量 (total, (x, y, z))"""
|
||
total: float
|
||
vector: tuple[float, float, float]
|
||
|
||
class KMCSiteOccupancy(BaseModel):
|
||
"""KMC 结果中的单个位点占据信息"""
|
||
site_name: str
|
||
occupancy: float
|
||
multiplicity: int
|
||
|
||
class KMCResultProperties(BaseModel):
|
||
"""从 '--kmc' 输出中解析出的最终物理属性"""
|
||
temperature: float | None = None
|
||
displacement: KMCResultVector | None = None
|
||
diffusivity: KMCResultVector | None = None
|
||
mobility: KMCResultVector | None = None
|
||
conductivity: KMCResultVector | None = None
|
||
site_occupancy_summary: list[KMCSiteOccupancy] = Field(default_factory=list)
|
||
|
||
class KMCResult(BaseModel):
|
||
"""'--kmc' 命令的完整结构化执行结果"""
|
||
command_used: str
|
||
working_directory: str
|
||
exit_status: int
|
||
final_properties: KMCResultProperties | None = Field(None, description="计算出的最终 KMC 属性")
|
||
log_file: str = Field(description="远程服务器上的完整日志文件路径")
|
||
output_head: str = Field(description="日志文件的前部内容")
|
||
output_tail: str = Field(description="日志文件的尾部内容，包含最终结果")
|
||
new_files: list[str] = Field(description="执行后新生成的文件列表")
|
||
elapsed_seconds: int = Field(description="任务总耗时（秒）")
|
||
|
||
# ========= 2. 辅助函数 =========
|
||
|
||
def shell_quote(arg: str) -> str:
|
||
"""安全地将字符串作为单个 shell 参数 (POSIX)。"""
|
||
return "'" + str(arg).replace("'", "'\"'\"'") + "'"
|
||
|
||
|
||
async def run_in_softbv_env(
|
||
conn: asyncssh.SSHClientConnection,
|
||
profile_path: str,
|
||
cmd: str,
|
||
cwd: str | None = None,
|
||
check: bool = True,
|
||
) -> asyncssh.SSHCompletedProcess:
|
||
"""
|
||
在远端 bash 会话中激活 softBV 环境并执行命令。
|
||
"""
|
||
parts = []
|
||
if cwd:
|
||
parts.append(f"cd {shell_quote(cwd)}")
|
||
# 激活环境脚本
|
||
parts.append(f"source {shell_quote(profile_path)}")
|
||
# 执行主命令
|
||
parts.append(cmd)
|
||
|
||
composite_cmd = "; ".join(parts)
|
||
# 使用 bash -lc 确保登录环境和命令可以被正确解析
|
||
full_command = f"bash -lc {shell_quote(composite_cmd)}"
|
||
|
||
return await conn.run(full_command, check=check)
|
||
|
||
|
||
|
||
def _parse_ppt_output(raw_text: str) -> PPTResult:
|
||
"""
|
||
将 '--print-ppt' 的原始 stdout 解析为结构化的 PPTResult 模型。
|
||
"""
|
||
lines = raw_text.splitlines()
|
||
|
||
screening_factor = None
|
||
unitary_items = []
|
||
binary_items = []
|
||
|
||
# 查找 screening factor
|
||
for line in reversed(lines):
|
||
if "screening factor =" in line:
|
||
try:
|
||
screening_factor = float(line.split("=")[-1].strip())
|
||
break
|
||
except (ValueError, IndexError):
|
||
continue
|
||
|
||
# 解析表格
|
||
in_unitary = False
|
||
in_binary = False
|
||
for line in lines:
|
||
if "PPT: | type | an |" in line:
|
||
in_unitary = True
|
||
in_binary = False
|
||
continue
|
||
if "PPT: | cation | anion |" in line:
|
||
in_unitary = False
|
||
in_binary = True
|
||
continue
|
||
if "PPT:--" in line or "PPT:==" in line:
|
||
continue
|
||
|
||
parts = [p.strip() for p in line.split("|") if p.strip()]
|
||
|
||
if in_unitary and len(parts) == 5:
|
||
try:
|
||
unitary_items.append(PPTUnitaryItem(
|
||
type=parts[0],
|
||
an=int(parts[1]),
|
||
softness=float(parts[2]),
|
||
rc=float(parts[3]),
|
||
q=float(parts[4])
|
||
))
|
||
except (ValueError, IndexError):
|
||
continue
|
||
elif in_binary and len(parts) == 7:
|
||
try:
|
||
binary_items.append(PPTBinaryItem(
|
||
cation=parts[0],
|
||
anion=parts[1],
|
||
D_0=float(parts[2]),
|
||
R_min=float(parts[3]),
|
||
b=float(parts[4]),
|
||
R_0=float(parts[5]),
|
||
R_cutoff=float(parts[6])
|
||
))
|
||
except (ValueError, IndexError):
|
||
continue
|
||
|
||
return PPTResult(
|
||
screening_factor=screening_factor,
|
||
unitary_properties=unitary_items,
|
||
binary_properties=binary_items,
|
||
raw_output=raw_text
|
||
)
|
||
|
||
|
||
async def _run_in_softbv_env_stream(
|
||
conn: asyncssh.SSHClientConnection,
|
||
profile_path: str,
|
||
cmd: str,
|
||
cwd: str | None = None,
|
||
) -> asyncssh.SSHClientProcess:
|
||
"""以非阻塞方式，在激活环境中启动一个命令，并返回进程句柄。"""
|
||
parts = []
|
||
if cwd:
|
||
parts.append(f"cd {shell_quote(cwd)}")
|
||
# 将 source 的输出重定向，避免污染主命令的日志
|
||
parts.append(f"source {shell_quote(profile_path)} >/dev/null 2>&1 || true")
|
||
parts.append(cmd)
|
||
|
||
composite_cmd = "; ".join(parts)
|
||
full_command = f"bash -lc {shell_quote(composite_cmd)}"
|
||
|
||
proc = await conn.create_process(full_command)
|
||
return proc
|
||
|
||
|
||
async def _listdir_safe(conn: asyncssh.SSHClientConnection, path: str) -> list[str]:
|
||
"""安全地列出目录内容，失败时返回空列表。"""
|
||
try:
|
||
async with conn.start_sftp_client() as sftp:
|
||
return await sftp.listdir(path)
|
||
except Exception:
|
||
return []
|
||
|
||
|
||
async def _stat_size_safe(conn: asyncssh.SSHClientConnection, path: str) -> int | None:
|
||
"""安全地获取文件大小，失败时返回 None。"""
|
||
try:
|
||
async with conn.start_sftp_client() as sftp:
|
||
attrs = await sftp.stat(path)
|
||
return int(attrs.size or 0)
|
||
except Exception:
|
||
return None
|
||
|
||
|
||
def _parse_cal_bv_output(raw_text: str) -> CalBVResult:
|
||
"""
|
||
将 '--cal-bv' 的原始 stdout 解析为优化的、包含摘要和预览的 CalBVResult 模型。
|
||
"""
|
||
lines = raw_text.splitlines()
|
||
|
||
gii = None
|
||
stability = None
|
||
bv_sums = []
|
||
bv_pairs = []
|
||
|
||
# ...(GII 和表格解析逻辑保持不变)...
|
||
in_sum_section = False
|
||
in_pair_section = False
|
||
for line in lines:
|
||
if line.startswith("GII: Global instability index ="):
|
||
try:
|
||
gii = float(line.split("=")[-1].strip())
|
||
except (ValueError, IndexError):
|
||
pass
|
||
elif line.startswith("GII: suggested stability:"):
|
||
try:
|
||
stability = line.split(":", 1)[-1].strip().rstrip('.')
|
||
except IndexError:
|
||
pass
|
||
|
||
if line.startswith("BV: name type occ"):
|
||
in_sum_section = True
|
||
in_pair_section = False
|
||
continue
|
||
if line.startswith("BV: nam1 typ1 occ1"):
|
||
in_sum_section = False
|
||
in_pair_section = True
|
||
continue
|
||
if line.startswith("BV:="):
|
||
continue
|
||
if not line.startswith("BV:"):
|
||
in_sum_section = False
|
||
in_pair_section = False
|
||
|
||
if in_sum_section:
|
||
match = re.match(r"BV:\s+(\S+)\s+(\S+)\s+([\d.]+)\s+([-\d.]+)", line)
|
||
if match:
|
||
try:
|
||
bv_sums.append(BVSumItem(
|
||
name=match.group(1), type=match.group(2),
|
||
occ=float(match.group(3)), bv_sum=float(match.group(4))
|
||
))
|
||
except (ValueError, IndexError):
|
||
continue
|
||
|
||
elif in_pair_section:
|
||
try:
|
||
parts = line[3:].strip().split()
|
||
if len(parts) == 7:
|
||
bv_pairs.append(BVPairItem(
|
||
name1=parts[0], type1=parts[1], occ1=float(parts[2]),
|
||
name2=parts[3], type2=parts[4], occ2=float(parts[5]),
|
||
bv=float(parts[6])
|
||
))
|
||
except (ValueError, IndexError):
|
||
continue
|
||
|
||
# --- 关键修改：返回摘要和预览，而不是完整列表 ---
|
||
return CalBVResult(
|
||
global_instability_index=gii,
|
||
suggested_stability=stability,
|
||
total_bv_sums=len(bv_sums),
|
||
total_bv_pairs=len(bv_pairs),
|
||
bv_sums_preview=bv_sums[:20], # 只返回前 20 条作为预览
|
||
bv_pairs_preview=bv_pairs[:20], # 只返回前 20 条作为预览
|
||
raw_output_head="\n".join(lines[:50]),
|
||
raw_output_tail="\n".join(lines[-50:])
|
||
)
|
||
|
||
def _parse_print_cube_output(raw_text: str) -> PrintCubeResult:
|
||
"""
|
||
将 '--print-cube' 的原始 stdout 解析为结构化的 PrintCubeResult 模型。
|
||
"""
|
||
lines = raw_text.splitlines()
|
||
|
||
# Helper to parse vector blocks
|
||
def parse_vector_block(start_line_idx: int) -> list[list[float]]:
|
||
matrix = []
|
||
for i in range(3):
|
||
line = lines[start_line_idx + i]
|
||
parts = [float(p) for p in line.strip().split()]
|
||
matrix.append(parts)
|
||
return matrix
|
||
|
||
# Find key lines and parse data
|
||
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))
|
||
|
||
params_line = re.search(r"CELL: parameters:\s+([\d.\s]+)", raw_text).group(1)
|
||
a, b, c = map(float, params_line.split())
|
||
cell_params = CubeCellParams(a=a, b=b, c=c)
|
||
|
||
angles_line = re.search(r"CELL: angles:\s+([\d.\s]+)", raw_text).group(1)
|
||
alpha, beta, gamma = map(float, angles_line.split())
|
||
cell_angles = CubeCellAngles(alpha=alpha, beta=beta, gamma=gamma)
|
||
|
||
cube_size_line = re.search(r"CUBE: cube size = (\d+) \* (\d+) \* (\d+)", raw_text).group(1, 2, 3)
|
||
cube_size = tuple(map(int, cube_size_line))
|
||
|
||
atoms = []
|
||
cell_matrix, cube_cell_vec, cube_voxel_vec = [], [], []
|
||
|
||
for i, line in enumerate(lines):
|
||
if "CELL: vector matrix:" in line:
|
||
cell_matrix = parse_vector_block(i + 1)
|
||
elif "CUBE: cell vector (A):" in line:
|
||
cube_cell_vec = parse_vector_block(i + 1)
|
||
elif "CUBE: votex vector (A):" in line: # Note: 'votex' is a typo in the original output
|
||
cube_voxel_vec = parse_vector_block(i + 1)
|
||
elif "ATOM:" in line:
|
||
atom_match = re.search(
|
||
r"\[\s*(\d+)\]ATOM: name=\s*([^;]*);type=([^;]*);os=\s*(-?\d+);x_f=\(([^)]*)\);occ=([\d.]+)", line)
|
||
if atom_match:
|
||
idx, atom_name, atom_type, os_val, xf_str, occ_val = atom_match.groups()
|
||
xf_coords = tuple(map(float, xf_str.split(',')))
|
||
atoms.append(CubeAtomInfo(
|
||
index=int(idx),
|
||
name=atom_name.strip() or None,
|
||
type=atom_type.strip(),
|
||
os=int(os_val),
|
||
x_f=xf_coords,
|
||
occ=float(occ_val)
|
||
))
|
||
|
||
return PrintCubeResult(
|
||
name=name,
|
||
cell_vector_matrix=cell_matrix,
|
||
cell_parameters=cell_params,
|
||
cell_angles=cell_angles,
|
||
total_atoms=total_atoms,
|
||
atoms=atoms,
|
||
cube_size=cube_size,
|
||
cube_cell_vector=cube_cell_vec,
|
||
cube_voxel_vector=cube_voxel_vec,
|
||
raw_output=raw_text
|
||
)
|
||
|
||
|
||
def _parse_cal_gii_output(raw_text: str) -> CalGIIResult:
|
||
"""解析 '--cal-gii' 的输出。"""
|
||
gii, stability = None, None
|
||
for line in raw_text.splitlines():
|
||
if line.startswith("GII: Global instability index ="):
|
||
try:
|
||
gii = float(line.split("=")[-1].strip())
|
||
except (ValueError, IndexError):
|
||
pass
|
||
elif line.startswith("GII: suggested stability:"):
|
||
try:
|
||
stability = line.split(":", 1)[-1].strip().rstrip('.')
|
||
except IndexError:
|
||
pass
|
||
return CalGIIResult(global_instability_index=gii, suggested_stability=stability, raw_output=raw_text)
|
||
|
||
|
||
def _parse_cal_cn_output(raw_text: str) -> CalCNResult:
|
||
"""解析 '--cal-cn' 的输出。"""
|
||
center_atom, cn = None, None
|
||
details = []
|
||
in_table = False
|
||
for line in raw_text.splitlines():
|
||
if line.startswith("CN: Center atom:"):
|
||
center_atom = line.split(":", 1)[-1].strip()
|
||
elif line.startswith("CN: Coordination Number:"):
|
||
try:
|
||
cn = float(line.split(":", 1)[-1].strip())
|
||
except (ValueError, IndexError):
|
||
pass
|
||
elif "CN: Index Shell" in line:
|
||
in_table = True
|
||
continue
|
||
|
||
if in_table and line.startswith("CN:"):
|
||
try:
|
||
parts = line[3:].strip().split()
|
||
if len(parts) == 7:
|
||
details.append(CoordinationItem(
|
||
index=int(parts[0]), shell=int(parts[1]), coordinated_type=parts[2],
|
||
r=float(parts[3]), occ=float(parts[4]), n=float(parts[5]), rds=float(parts[6])
|
||
))
|
||
except (ValueError, IndexError):
|
||
pass
|
||
|
||
return CalCNResult(center_atom=center_atom, coordination_number=cn, coordination_details=details,
|
||
raw_output=raw_text)
|
||
|
||
|
||
def _parse_cal_sym_output(raw_text: str) -> CalSymResult:
|
||
"""解析 '--cal-sym' 的输出。"""
|
||
determined_sg = None
|
||
fits = []
|
||
for line in raw_text.splitlines():
|
||
if line.startswith("Message: structure fits to symmetry"):
|
||
fits.append(line.split("symmetry")[-1].strip().rstrip('.'))
|
||
elif line.startswith("Message: determined space group:"):
|
||
determined_sg = line.split(":", 1)[-1].strip()
|
||
|
||
return CalSymResult(determined_space_group=determined_sg, fits_to_symmetries=fits, raw_output=raw_text)
|
||
|
||
def _parse_cal_tot_en_output(raw_text: str) -> CalTotEnResult:
|
||
"""解析 '--cal-tot-en' 的输出。"""
|
||
total_energy, sf = None, None
|
||
for line in raw_text.splitlines():
|
||
if "total energy =" in line:
|
||
try:
|
||
# 提取能量值
|
||
energy_str = line.split("=")[-1].strip().split()[0]
|
||
total_energy = float(energy_str)
|
||
except (ValueError, IndexError):
|
||
pass
|
||
elif line.startswith("Message: sf="):
|
||
try:
|
||
# 提取使用的 sf 值
|
||
sf = float(line.split("=")[-1].strip())
|
||
except (ValueError, IndexError):
|
||
pass
|
||
return CalTotEnResult(
|
||
total_energy_eV=total_energy,
|
||
screening_factor_used=sf,
|
||
raw_output=raw_text
|
||
)
|
||
|
||
|
||
|
||
def _parse_gh_output(raw_text: str) -> PercolationThresholds | None:
|
||
"""从 '--gh' 的 stdout 中解析 SOFTBV_GRAPH_NETWORK 行。"""
|
||
thresholds = {}
|
||
# 正则表达式用于匹配 "e_type = value" 格式
|
||
pattern = re.compile(r"SOFTBV_GRAPH_NETWORK: (e(?:_1D|_2D|_3D|_loop)?)\s*=\s*([-\d.]+)")
|
||
|
||
for line in raw_text.splitlines():
|
||
match = pattern.search(line)
|
||
if match:
|
||
key = match.group(1)
|
||
value = float(match.group(2))
|
||
|
||
# 为了与 Pydantic 模型中的 alias 对应, 'e' 保持不变
|
||
if key == "e":
|
||
thresholds["e"] = value
|
||
else:
|
||
thresholds[key] = value
|
||
|
||
if not thresholds:
|
||
return None
|
||
|
||
return PercolationThresholds.model_validate(thresholds)
|
||
|
||
|
||
def _parse_md_output(raw_text: str) -> MDResultProperties:
|
||
"""从 '--md' 的 stdout 中解析最终的物理属性。"""
|
||
properties = {}
|
||
# 正则表达式匹配 "MD: key = value" 格式
|
||
pattern = re.compile(r"MD: (displacement|diffusivity|mobility|conductivity)\s*=\s*([-\d.eE]+)")
|
||
|
||
for line in raw_text.splitlines():
|
||
match = pattern.search(line)
|
||
if match:
|
||
key = match.group(1)
|
||
value = float(match.group(2))
|
||
properties[key] = value
|
||
|
||
return MDResultProperties.model_validate(properties)
|
||
|
||
# 在 softbv_mcp_refactored.py 的辅助函数区域添加
|
||
|
||
def _parse_kmc_output(raw_text: str) -> KMCResultProperties:
|
||
"""从 '--kmc' 的 stdout 中解析最终的物理属性和位点占据信息。"""
|
||
properties = {"site_occupancy_summary": []}
|
||
in_occupancy_summary = False
|
||
|
||
# 匹配 "key = total, (x, y, z)" 或 "key = total" 的行
|
||
vector_pattern = re.compile(
|
||
r"KMC: (temperature|displacement|diffusivity|mobility|conductivity)\s*=\s*([-\d.eE]+)(?:,\s*\(([-\d.eE]+),\s*([-\d.eE]+),\s*([-\d.eE]+)\))?"
|
||
)
|
||
# 匹配位点占据信息的行
|
||
occupancy_pattern = re.compile(
|
||
r"KMC:\s*\[\s*([^\]]+)\]\s+([-\d.]+)\s+\(multiplicity\s*=\s*(\d+)\)"
|
||
)
|
||
|
||
for line in raw_text.splitlines():
|
||
if "KMC: summary of site-averaged occupancy:" in line:
|
||
in_occupancy_summary = True
|
||
continue
|
||
|
||
vec_match = vector_pattern.search(line)
|
||
if vec_match:
|
||
key, total_str, x_str, y_str, z_str = vec_match.groups()
|
||
total = float(total_str)
|
||
if key == 'temperature':
|
||
properties[key] = total
|
||
elif x_str is not None:
|
||
properties[key] = {
|
||
"total": total,
|
||
"vector": (float(x_str), float(y_str), float(z_str))
|
||
}
|
||
continue
|
||
|
||
if in_occupancy_summary:
|
||
occ_match = occupancy_pattern.search(line)
|
||
if occ_match:
|
||
site, occ, mult = occ_match.groups()
|
||
properties["site_occupancy_summary"].append({
|
||
"site_name": site.strip(),
|
||
"occupancy": float(occ),
|
||
"multiplicity": int(mult)
|
||
})
|
||
|
||
return KMCResultProperties.model_validate(properties)
|
||
# ========= 3. 生命周期管理 =========
|
||
|
||
@dataclass
|
||
class SoftBVContext:
|
||
"""在服务器生命周期内共享的上下文对象。"""
|
||
ssh_connection: asyncssh.SSHClientConnection
|
||
workdir: str
|
||
profile: str
|
||
bin_path: str
|
||
|
||
|
||
@asynccontextmanager
|
||
async def softbv_lifespan(_server: FastMCP) -> AsyncIterator[SoftBVContext]:
|
||
"""
|
||
FastMCP 生命周期管理器：在服务器启动时建立 SSH 连接，在关闭时安全断开。
|
||
这个函数创建的 SoftBVContext 将被注入到所有工具中 [1, 6]。
|
||
"""
|
||
conn: asyncssh.SSHClientConnection | None = None
|
||
try:
|
||
await asyncio.sleep(0) # 确保事件循环已启动
|
||
print(f"正在连接到 {REMOTE_USER}@{REMOTE_HOST}...")
|
||
conn = await asyncssh.connect(
|
||
REMOTE_HOST,
|
||
username=REMOTE_USER,
|
||
client_keys=[PRIVATE_KEY_PATH],
|
||
known_hosts=None,
|
||
connect_timeout=15,
|
||
)
|
||
print("SSH 连接成功!")
|
||
# `yield` 将上下文提供给 MCP 服务器
|
||
yield SoftBVContext(
|
||
ssh_connection=conn,
|
||
workdir=DEFAULT_WORKDIR,
|
||
profile=SOFTBV_PROFILE,
|
||
bin_path=SOFTBV_BIN,
|
||
)
|
||
finally:
|
||
# 服务器关闭时，清理资源
|
||
if conn:
|
||
conn.close()
|
||
await conn.wait_closed()
|
||
print("SSH 连接已关闭。")
|
||
|
||
|
||
# ========= 4. MCP 服务器实例 =========
|
||
|
||
mcp = FastMCP(
|
||
name="softBV Tools (Refactored)",
|
||
instructions="用于执行 softBV 相关计算的工具集（重构版）。",
|
||
lifespan=softbv_lifespan,
|
||
streamable_http_path="/", # 方便挂载到 Starlette [1]
|
||
)
|
||
|
||
|
||
# ========= 5. 工具定义 =========
|
||
#
|
||
# 原有的 softbv_info, softbv_md, softbv_gen_cube 函数已移除，
|
||
# 等待您完成重构后再添加。
|
||
#
|
||
|
||
@mcp.tool()
|
||
async def softbv_print_cell(
|
||
cif_path: str,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> dict[str, Any]:
|
||
"""
|
||
执行 'softBV.x --print-cell' 命令，打印并返回晶胞信息。
|
||
|
||
Args:
|
||
cif_path (str): 远程服务器上的 CIF 文件路径（可以是相对或绝对路径）。
|
||
cwd (str | None): 远程工作目录。如果未提供，则使用默认沙箱目录。
|
||
ctx: MCP 上下文，由框架自动注入。
|
||
|
||
Returns:
|
||
dict: 一个包含命令执行结果的字典，包括退出码、标准输出和标准错误。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
# 如果 cif_path 不是绝对路径，则基于工作目录构建完整路径
|
||
input_abs_path = cif_path
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, cif_path))
|
||
|
||
# 构造命令
|
||
cmd = f"{shell_quote(app_ctx.bin_path)} --print-cell {shell_quote(input_abs_path)}"
|
||
|
||
await ctx.info(f"执行命令: {cmd} (工作目录: {workdir})")
|
||
|
||
# 在激活的环境中运行命令，不要求必须成功 (check=False)
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
|
||
if proc.exit_status != 0:
|
||
await ctx.warning(f"命令执行失败，退出码: {proc.exit_status}")
|
||
|
||
# 返回结构化输出，便于 AI 或客户端解析 [1, 6]
|
||
return {
|
||
"command_used": cmd,
|
||
"working_directory": workdir,
|
||
"exit_status": proc.exit_status,
|
||
"stdout": proc.stdout,
|
||
"stderr": proc.stderr,
|
||
}
|
||
|
||
|
||
@mcp.tool()
|
||
async def softbv_print_ppt(
|
||
cif_path: str,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> PPTResult:
|
||
"""
|
||
执行 'softBV.x --print-ppt'，计算并返回配对势参数 (Pair-Potential Terms)。
|
||
|
||
Args:
|
||
cif_path (str): 远程服务器上的 CIF 文件路径（可以是相对或绝对路径）。
|
||
cwd (str | None): 远程工作目录。如果未提供，则使用默认沙箱目录。
|
||
ctx: MCP 上下文，由框架自动注入。
|
||
|
||
Returns:
|
||
PPTResult: 一个包含解析后的配对势参数和原始输出的结构化对象。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
# 构建路径和命令
|
||
input_abs_path = cif_path
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, cif_path))
|
||
|
||
cmd = f"{shell_quote(app_ctx.bin_path)} --print-ppt {shell_quote(input_abs_path)}"
|
||
|
||
await ctx.info(f"执行命令: {cmd} (工作目录: {workdir})")
|
||
|
||
# 执行命令
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
|
||
if proc.exit_status != 0:
|
||
# 即使失败，也尝试解析可能的错误信息
|
||
await ctx.warning(f"命令执行失败，退出码: {proc.exit_status}")
|
||
# 在失败时返回一个包含原始输出的空结果，AI 可以从中读取错误
|
||
return PPTResult(
|
||
screening_factor=None,
|
||
unitary_properties=[],
|
||
binary_properties=[],
|
||
raw_output=f"Exit Status: {proc.exit_status}\n\nSTDOUT:\n{proc.stdout}\n\nSTDERR:\n{proc.stderr}"
|
||
)
|
||
|
||
# 解析成功的输出并返回结构化数据
|
||
parsed_result = _parse_ppt_output(proc.stdout)
|
||
return parsed_result
|
||
|
||
|
||
# 在 softbv_mcp_refactored.py 的工具定义区域添加
|
||
|
||
@mcp.tool(name="softbv_gen_cube")
|
||
async def softbv_gen_cube(
|
||
args: GenCubeDefaultArgs | GenCubeFullArgs,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> GenCubeResult:
|
||
"""
|
||
执行 'softBV.x --gen-cube' 以计算势函数。这是一个耗时任务。
|
||
|
||
支持两种调用模式:
|
||
1. 默认模式 (GenCubeDefaultArgs): 仅提供 CIF、离子类型和氧化态，其他参数使用程序默认值。
|
||
2. 全参数模式 (GenCubeFullArgs): 提供所有可配置参数。
|
||
|
||
该工具会定期报告心跳以防超时，并在任务完成后返回详细的结构化结果。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
# --- 1. 构造命令 ---
|
||
input_abs_path = args.input_cif
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, args.input_cif))
|
||
|
||
cmd_parts = [
|
||
shell_quote(app_ctx.bin_path),
|
||
shell_quote("--gen-cube"),
|
||
shell_quote(input_abs_path),
|
||
shell_quote(args.type),
|
||
shell_quote(str(args.os)),
|
||
]
|
||
|
||
# 根据传入的参数类型，决定是否添加额外参数
|
||
if isinstance(args, GenCubeFullArgs):
|
||
cmd_parts.extend([
|
||
shell_quote(str(args.sf)),
|
||
shell_quote(str(args.resolution)),
|
||
])
|
||
# 处理布尔标志
|
||
if args.ignore_conducting_ion:
|
||
cmd_parts.append(shell_quote("t")) # 't' for true
|
||
else:
|
||
cmd_parts.append(shell_quote("f")) # 'f' for false
|
||
if args.periodic:
|
||
cmd_parts.append(shell_quote("t"))
|
||
else:
|
||
cmd_parts.append(shell_quote("f"))
|
||
|
||
if args.output_name:
|
||
cmd_parts.append(shell_quote(args.output_name))
|
||
|
||
# --- 2. 准备长时任务 ---
|
||
import time
|
||
log_name = f"softbv_gencube_{int(time.time())}.log"
|
||
log_path = posixpath.join(workdir, log_name)
|
||
|
||
# 将标准输出和错误都重定向到日志文件
|
||
final_cmd = " ".join(cmd_parts) + f" > {shell_quote(log_path)} 2>&1"
|
||
|
||
await ctx.info(f"启动长任务: {final_cmd} (工作目录: {workdir})")
|
||
|
||
files_before = await _listdir_safe(conn, workdir)
|
||
proc = await _run_in_softbv_env_stream(conn, app_ctx.profile, cmd=final_cmd, cwd=workdir)
|
||
start_time = time.monotonic()
|
||
|
||
# --- 3. 心跳循环，防止超时 ---
|
||
try:
|
||
while proc.exit_status is None:
|
||
# 每10秒报告一次进度，这本身就是心跳 [1, 6]
|
||
await asyncio.sleep(10)
|
||
|
||
elapsed = int(time.monotonic() - start_time)
|
||
log_size = await _stat_size_safe(conn, log_path)
|
||
|
||
await ctx.report_progress(
|
||
progress=min(elapsed / (30 * 60), 0.99), # 以30分钟为基准的近似进度
|
||
message=f"计算进行中... 已用时 {elapsed} 秒, 日志大小: {log_size or 0} 字节。"
|
||
)
|
||
finally:
|
||
# 确保进程结束
|
||
await proc.wait()
|
||
|
||
# --- 4. 收集并返回结果 ---
|
||
elapsed_seconds = int(time.monotonic() - start_time)
|
||
files_after = await _listdir_safe(conn, workdir)
|
||
new_files = sorted(set(files_after) - set(files_before))
|
||
|
||
# 读取日志文件的头和尾
|
||
log_head, log_tail = "", ""
|
||
try:
|
||
async with conn.start_sftp_client() as sftp:
|
||
async with sftp.open(log_path, "r", encoding="utf-8", errors="replace") as f:
|
||
lines = await f.readlines()
|
||
log_head = "".join(lines[:40])
|
||
log_tail = "".join(lines[-40:])
|
||
except Exception as e:
|
||
await ctx.warning(f"读取日志文件 '{log_path}' 失败: {e}")
|
||
|
||
result = GenCubeResult(
|
||
command_used=final_cmd,
|
||
working_directory=workdir,
|
||
exit_status=proc.exit_status,
|
||
log_file=log_path,
|
||
output_head=log_head,
|
||
output_tail=log_tail,
|
||
new_files=new_files,
|
||
elapsed_seconds=elapsed_seconds,
|
||
)
|
||
|
||
if result.exit_status == 0:
|
||
await ctx.info(f"gen-cube 任务成功完成, 耗时 {elapsed_seconds} 秒。")
|
||
else:
|
||
await ctx.error(f"gen-cube 任务失败, 退出码: {result.exit_status}。请检查日志: {log_path}")
|
||
|
||
return result
|
||
|
||
|
||
# 在 softbv_mcp_refactored.py 中，紧跟在 softbv_gen_cube 之后添加
|
||
|
||
# 在 softbv_mcp_refactored.py 中，找到并替换 softbv_calculate_bv 函数
|
||
|
||
@mcp.tool()
|
||
async def softbv_calculate_bv(
|
||
cif_path: str,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> CalBVResult:
|
||
"""
|
||
执行 'softBV.x --cal-bv'，计算键价和。
|
||
返回一个包含关键摘要和数据预览的结构化对象，以避免内容过长。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
input_abs_path = cif_path
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, cif_path))
|
||
|
||
cmd = f"{shell_quote(app_ctx.bin_path)} --cal-bv {shell_quote(input_abs_path)}"
|
||
|
||
await ctx.info(f"执行命令: {cmd} (工作目录: {workdir})")
|
||
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
|
||
if proc.exit_status != 0:
|
||
await ctx.warning(f"命令执行失败，退出码: {proc.exit_status}")
|
||
# --- 关键修改：失败时返回与新模型匹配的空结构 ---
|
||
raw_error = f"Exit Status: {proc.exit_status}\n\nSTDOUT:\n{proc.stdout}\n\nSTDERR:\n{proc.stderr}"
|
||
return CalBVResult(
|
||
bv_sums_preview=[],
|
||
bv_pairs_preview=[],
|
||
raw_output_head=raw_error[:1000], # 截断以防错误信息也过长
|
||
raw_output_tail=""
|
||
)
|
||
|
||
# 解析成功的输出并返回包含摘要和预览的结构化数据
|
||
parsed_result = _parse_cal_bv_output(proc.stdout)
|
||
return parsed_result
|
||
|
||
@mcp.tool()
|
||
async def softbv_print_cube(
|
||
cube_path: str,
|
||
periodic: bool = True,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> PrintCubeResult:
|
||
"""
|
||
执行 'softBV.x --print-cube'，读取并解析一个 .cube 文件。
|
||
|
||
Args:
|
||
cube_path (str): 远程服务器上的 .cube 文件路径。
|
||
periodic (bool): 是否将 cube 视为周期性的。默认为 True。
|
||
cwd (str | None): 远程工作目录。
|
||
ctx: MCP 上下文，由框架自动注入。
|
||
|
||
Returns:
|
||
PrintCubeResult: 一个包含从 .cube 文件中解析出的详细信息的结构化对象。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
# 构建路径和命令
|
||
input_abs_path = cube_path
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, cube_path))
|
||
|
||
cmd_parts = [
|
||
shell_quote(app_ctx.bin_path),
|
||
shell_quote("--print-cube"),
|
||
shell_quote(input_abs_path)
|
||
]
|
||
# 添加可选的 periodic 标志
|
||
periodic_flag = "t" if periodic else "f"
|
||
cmd_parts.append(shell_quote(periodic_flag))
|
||
|
||
cmd = " ".join(cmd_parts)
|
||
|
||
await ctx.info(f"执行命令: {cmd} (工作目录: {workdir})")
|
||
|
||
# 执行命令
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
|
||
if proc.exit_status != 0 or not proc.stdout:
|
||
await ctx.error(f"命令执行失败，退出码: {proc.exit_status}")
|
||
raise ValueError(f"Failed to print cube file. Exit Status: {proc.exit_status}\nSTDERR: {proc.stderr}")
|
||
|
||
try:
|
||
# 解析成功的输出并返回结构化数据
|
||
parsed_result = _parse_print_cube_output(proc.stdout)
|
||
return parsed_result
|
||
except Exception as e:
|
||
await ctx.error(f"解析 '--print-cube' 输出失败: {e}\n原始输出:\n{proc.stdout}")
|
||
raise ValueError(f"Failed to parse output: {e}")
|
||
|
||
|
||
# 在 softbv_mcp_refactored.py 的工具区域添加这三个函数
|
||
|
||
@mcp.tool()
|
||
async def softbv_calculate_gii(
|
||
cif_path: str,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> CalGIIResult:
|
||
"""
|
||
执行 'softBV.x --cal-gii'，计算并返回全局不稳定性指数 (GII)。
|
||
"""
|
||
if ctx is None: raise ValueError("Context is required.")
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
input_abs_path = cif_path
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, cif_path))
|
||
|
||
cmd = f"{shell_quote(app_ctx.bin_path)} --cal-gii {shell_quote(input_abs_path)}"
|
||
await ctx.info(f"Executing: {cmd}")
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
|
||
if proc.exit_status != 0:
|
||
await ctx.warning(f"Command failed with exit code {proc.exit_status}")
|
||
return CalGIIResult(raw_output=f"Exit Status: {proc.exit_status}\n\nSTDERR:\n{proc.stderr}")
|
||
|
||
return _parse_cal_gii_output(proc.stdout)
|
||
|
||
|
||
@mcp.tool()
|
||
async def softbv_calculate_cn(
|
||
cif_path: str,
|
||
atom_name: str,
|
||
rds_cutoff: float | None = None,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> CalCNResult:
|
||
"""
|
||
执行 'softBV.x --cal-cn'，计算指定原子的配位数。
|
||
"""
|
||
if ctx is None: raise ValueError("Context is required.")
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
input_abs_path = cif_path
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, cif_path))
|
||
|
||
cmd_parts = [
|
||
shell_quote(app_ctx.bin_path),
|
||
shell_quote("--cal-cn"),
|
||
shell_quote(input_abs_path),
|
||
shell_quote(atom_name)
|
||
]
|
||
if rds_cutoff is not None:
|
||
cmd_parts.append(shell_quote(str(rds_cutoff)))
|
||
cmd = " ".join(cmd_parts)
|
||
|
||
await ctx.info(f"Executing: {cmd}")
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
|
||
if proc.exit_status != 0:
|
||
await ctx.warning(f"Command failed with exit code {proc.exit_status}")
|
||
return CalCNResult(raw_output=f"Exit Status: {proc.exit_status}\n\nSTDERR:\n{proc.stderr}",
|
||
coordination_details=[])
|
||
|
||
return _parse_cal_cn_output(proc.stdout)
|
||
|
||
|
||
@mcp.tool()
|
||
async def softbv_calculate_sym(
|
||
cif_path: str,
|
||
tolerance: float | None = None,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> CalSymResult:
|
||
"""
|
||
执行 'softBV.x --cal-sym'，找出结构的空间群。
|
||
"""
|
||
if ctx is None: raise ValueError("Context is required.")
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
input_abs_path = cif_path
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, cif_path))
|
||
|
||
cmd_parts = [
|
||
shell_quote(app_ctx.bin_path),
|
||
shell_quote("--cal-sym"),
|
||
shell_quote(input_abs_path)
|
||
]
|
||
if tolerance is not None:
|
||
cmd_parts.append(shell_quote(str(tolerance)))
|
||
cmd = " ".join(cmd_parts)
|
||
|
||
await ctx.info(f"Executing: {cmd}")
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
|
||
if proc.exit_status != 0:
|
||
await ctx.warning(f"Command failed with exit code {proc.exit_status}")
|
||
return CalSymResult(raw_output=f"Exit Status: {proc.exit_status}\n\nSTDERR:\n{proc.stderr}",
|
||
fits_to_symmetries=[])
|
||
|
||
return _parse_cal_sym_output(proc.stdout)
|
||
|
||
|
||
@mcp.tool()
|
||
async def softbv_calculate_total_energy(
|
||
cif_path: str,
|
||
sf: float | None = None,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> CalTotEnResult:
|
||
"""
|
||
执行 'softBV.x --cal-tot-en'，计算并返回总能量。
|
||
|
||
Args:
|
||
cif_path (str): 远程 CIF 文件路径。
|
||
sf (float | None): 可选的 screening factor。
|
||
cwd (str | None): 远程工作目录。
|
||
ctx: MCP 上下文，由框架自动注入。
|
||
|
||
Returns:
|
||
CalTotEnResult: 包含总能量和所用 sf 值的结构化结果。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
# 构建路径和命令
|
||
input_abs_path = cif_path
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, cif_path))
|
||
|
||
cmd_parts = [
|
||
shell_quote(app_ctx.bin_path),
|
||
shell_quote("--cal-tot-en"),
|
||
shell_quote(input_abs_path)
|
||
]
|
||
if sf is not None:
|
||
cmd_parts.append(shell_quote(str(sf)))
|
||
cmd = " ".join(cmd_parts)
|
||
|
||
await ctx.info(f"执行命令: {cmd}")
|
||
|
||
# 执行命令
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
|
||
if proc.exit_status != 0:
|
||
await ctx.warning(f"命令执行失败，退出码: {proc.exit_status}")
|
||
return CalTotEnResult(
|
||
raw_output=f"Exit Status: {proc.exit_status}\n\nSTDOUT:\n{proc.stdout}\n\nSTDERR:\n{proc.stderr}"
|
||
)
|
||
|
||
# 解析并返回结果
|
||
return _parse_cal_tot_en_output(proc.stdout)
|
||
|
||
|
||
@mcp.tool()
|
||
async def softbv_analyze_pathway(
|
||
args: AnalyzePathwayArgs,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> AnalyzePathwayResult:
|
||
"""
|
||
执行 'softBV.x --gh'，分析传导路径并返回渗流阈值。
|
||
|
||
Args:
|
||
args (AnalyzePathwayArgs): 包含所有输入参数的结构化对象。
|
||
cwd (str | None): 远程工作目录。
|
||
ctx: MCP 上下文，由框架自动注入。
|
||
|
||
Returns:
|
||
AnalyzePathwayResult: 包含渗流阈值、新生成文件列表和原始输出的结构化结果。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
# --- 1. 构建命令 ---
|
||
def get_abs(path: str) -> str:
|
||
return path if path.startswith("/") else posixpath.normpath(posixpath.join(workdir, path))
|
||
|
||
cmd_parts = [
|
||
shell_quote(app_ctx.bin_path),
|
||
shell_quote("--gh"),
|
||
shell_quote(get_abs(args.input_cif)),
|
||
shell_quote(get_abs(args.input_cube)),
|
||
shell_quote(args.type),
|
||
shell_quote(str(args.os)),
|
||
]
|
||
if args.barrier_max is not None:
|
||
cmd_parts.append(shell_quote(str(args.barrier_max)))
|
||
|
||
periodic_flag = "t" if args.periodic else "f"
|
||
cmd_parts.append(shell_quote(periodic_flag))
|
||
|
||
cmd = " ".join(cmd_parts)
|
||
|
||
await ctx.info(f"执行路径分析: {cmd}")
|
||
|
||
# --- 2. 执行并收集结果 ---
|
||
files_before = await _listdir_safe(conn, workdir)
|
||
proc = await run_in_softbv_env(conn, app_ctx.profile, cmd=cmd, cwd=workdir, check=False)
|
||
files_after = await _listdir_safe(conn, workdir)
|
||
|
||
new_files = sorted(set(files_after) - set(files_before))
|
||
|
||
if proc.exit_status != 0:
|
||
await ctx.warning(f"'--gh' 命令执行失败，退出码: {proc.exit_status}")
|
||
return AnalyzePathwayResult(
|
||
command_used=cmd,
|
||
working_directory=workdir,
|
||
exit_status=proc.exit_status,
|
||
thresholds=None,
|
||
new_files=new_files,
|
||
raw_output=f"Exit Status: {proc.exit_status}\n\nSTDOUT:\n{proc.stdout}\n\nSTDERR:\n{proc.stderr}"
|
||
)
|
||
|
||
# --- 3. 解析并返回结构化结果 ---
|
||
parsed_thresholds = _parse_gh_output(proc.stdout)
|
||
if not parsed_thresholds:
|
||
await ctx.info("在输出中未找到渗流阈值信息。")
|
||
|
||
return AnalyzePathwayResult(
|
||
command_used=cmd,
|
||
working_directory=workdir,
|
||
exit_status=proc.exit_status,
|
||
thresholds=parsed_thresholds,
|
||
new_files=new_files,
|
||
raw_output=proc.stdout
|
||
)
|
||
|
||
|
||
# 在 softbv_mcp_refactored.py 的工具区域添加这个函数
|
||
|
||
@mcp.tool(name="softbv_run_md")
|
||
async def softbv_run_md(
|
||
args: MDDefaultArgs | MDFullArgs,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> MDResult:
|
||
"""
|
||
执行 'softBV.x --md' 进行分子动力学计算。这是一个耗时任务。
|
||
|
||
支持两种调用模式:
|
||
1. 默认模式 (MDDefaultArgs): 仅提供 CIF、离子类型和氧化态。
|
||
2. 全参数模式 (MDFullArgs): 提供所有 MD 参数。
|
||
|
||
该工具会定期报告心跳，并在任务完成后返回包含电导率等关键信息的结构化结果。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
# --- 1. 构造命令 ---
|
||
input_abs_path = args.input_cif
|
||
if not input_abs_path.startswith("/"):
|
||
input_abs_path = posixpath.normpath(posixpath.join(workdir, args.input_cif))
|
||
|
||
cmd_parts = [
|
||
shell_quote(app_ctx.bin_path),
|
||
shell_quote("--md"),
|
||
shell_quote(input_abs_path),
|
||
shell_quote(args.type),
|
||
shell_quote(str(args.os)),
|
||
]
|
||
|
||
if isinstance(args, MDFullArgs):
|
||
cmd_parts.extend([
|
||
shell_quote(str(args.sf)),
|
||
shell_quote(str(args.temperature)),
|
||
shell_quote(str(args.t_end)),
|
||
shell_quote(str(args.t_equil)),
|
||
shell_quote(str(args.dt)),
|
||
shell_quote(str(args.t_log)),
|
||
])
|
||
|
||
# --- 2. 准备长时任务 ---
|
||
import time
|
||
log_name = f"softbv_md_{int(time.time())}.log"
|
||
log_path = posixpath.join(workdir, log_name)
|
||
|
||
final_cmd = " ".join(cmd_parts) + f" > {shell_quote(log_path)} 2>&1"
|
||
|
||
await ctx.info(f"启动 MD 长任务: {final_cmd} (工作目录: {workdir})")
|
||
|
||
files_before = await _listdir_safe(conn, workdir)
|
||
proc = await _run_in_softbv_env_stream(conn, app_ctx.profile, cmd=final_cmd, cwd=workdir)
|
||
start_time = time.monotonic()
|
||
|
||
# --- 3. 心跳循环，防止超时 ---
|
||
try:
|
||
while proc.exit_status is None:
|
||
await asyncio.sleep(10) # 每 10 秒报告一次
|
||
|
||
elapsed = int(time.monotonic() - start_time)
|
||
log_size = await _stat_size_safe(conn, log_path)
|
||
|
||
# 使用 ctx.report_progress 作为心跳机制 [1]
|
||
await ctx.report_progress(
|
||
progress=min(elapsed / (30 * 60), 0.99), # 以30分钟为基准的近似进度
|
||
message=f"MD 计算进行中... 已用时 {elapsed} 秒, 日志大小: {log_size or 0} 字节。"
|
||
)
|
||
finally:
|
||
await proc.wait() # 确保进程结束
|
||
|
||
# --- 4. 收集并返回结果 ---
|
||
elapsed_seconds = int(time.monotonic() - start_time)
|
||
files_after = await _listdir_safe(conn, workdir)
|
||
new_files = sorted(set(files_after) - set(files_before))
|
||
|
||
# 读取日志文件的头和尾
|
||
log_head, log_tail, full_log = "", "", ""
|
||
try:
|
||
async with conn.start_sftp_client() as sftp:
|
||
async with sftp.open(log_path, "r", encoding="utf-8", errors="replace") as f:
|
||
lines = await f.readlines()
|
||
full_log = "".join(lines)
|
||
log_head = "".join(lines[:40])
|
||
log_tail = "".join(lines[-40:])
|
||
except Exception as e:
|
||
await ctx.warning(f"读取日志文件 '{log_path}' 失败: {e}")
|
||
|
||
# 从日志中解析最终属性
|
||
final_properties = _parse_md_output(full_log)
|
||
|
||
result = MDResult(
|
||
command_used=final_cmd,
|
||
working_directory=workdir,
|
||
exit_status=proc.exit_status,
|
||
final_properties=final_properties,
|
||
log_file=log_path,
|
||
output_head=log_head,
|
||
output_tail=log_tail,
|
||
new_files=new_files,
|
||
elapsed_seconds=elapsed_seconds,
|
||
)
|
||
|
||
if result.exit_status == 0:
|
||
await ctx.info(f"MD 任务成功完成, 耗时 {elapsed_seconds} 秒。")
|
||
else:
|
||
await ctx.error(f"MD 任务失败, 退出码: {result.exit_status}。请检查日志: {log_path}")
|
||
|
||
return result
|
||
|
||
|
||
# 在 softbv_mcp_refactored.py 的工具区域添加这个函数
|
||
|
||
@mcp.tool(name="softbv_run_kmc")
|
||
async def softbv_run_kmc(
|
||
args: KMCDefaultArgs | KMCFullArgs,
|
||
cwd: str | None = None,
|
||
ctx: Context[ServerSession, SoftBVContext] | None = None,
|
||
) -> KMCResult:
|
||
"""
|
||
执行 'softBV.x --kmc' 进行动力学蒙特卡洛计算。这是一个耗时任务。
|
||
|
||
支持两种调用模式: 默认模式和全参数模式。
|
||
"""
|
||
if ctx is None:
|
||
raise ValueError("Context is required for this operation.")
|
||
|
||
app_ctx = ctx.request_context.lifespan_context
|
||
conn = app_ctx.ssh_connection
|
||
workdir = cwd or app_ctx.workdir
|
||
|
||
# --- 1. 构造命令 ---
|
||
def get_abs(path: str) -> str:
|
||
return path if path.startswith("/") else posixpath.normpath(posixpath.join(workdir, path))
|
||
|
||
cmd_parts = [
|
||
shell_quote(app_ctx.bin_path),
|
||
shell_quote("--kmc"),
|
||
shell_quote(get_abs(args.input_cif)),
|
||
shell_quote(get_abs(args.input_cube)),
|
||
shell_quote(args.type),
|
||
shell_quote(str(args.os)),
|
||
]
|
||
|
||
if isinstance(args, KMCFullArgs):
|
||
if args.supercell:
|
||
cmd_parts.extend(map(lambda x: shell_quote(str(x)), args.supercell))
|
||
|
||
# 使用一个循环来处理所有可选的浮点/整型参数
|
||
for param in ['sf', 'temperature', 't_limit', 'step_limit', 'step_log', 'cutoff']:
|
||
value = getattr(args, param, None)
|
||
if value is not None:
|
||
cmd_parts.append(shell_quote(str(value)))
|
||
|
||
# --- 2. 准备长时任务 (与 gen-cube 和 md 相同) ---
|
||
import time
|
||
log_name = f"softbv_kmc_{int(time.time())}.log"
|
||
log_path = posixpath.join(workdir, log_name)
|
||
|
||
final_cmd = " ".join(cmd_parts) + f" > {shell_quote(log_path)} 2>&1"
|
||
|
||
await ctx.info(f"启动 KMC 长任务: {final_cmd} (工作目录: {workdir})")
|
||
|
||
files_before = await _listdir_safe(conn, workdir)
|
||
proc = await _run_in_softbv_env_stream(conn, app_ctx.profile, cmd=final_cmd, cwd=workdir)
|
||
start_time = time.monotonic()
|
||
|
||
# --- 3. 心跳循环 (与 gen-cube 和 md 相同) ---
|
||
try:
|
||
while proc.exit_status is None:
|
||
await asyncio.sleep(10)
|
||
elapsed = int(time.monotonic() - start_time)
|
||
log_size = await _stat_size_safe(conn, log_path)
|
||
await ctx.report_progress(
|
||
progress=min(elapsed / (30 * 60), 0.99),
|
||
message=f"KMC 计算进行中... 已用时 {elapsed} 秒, 日志大小: {log_size or 0} 字节。"
|
||
)
|
||
finally:
|
||
await proc.wait()
|
||
|
||
# --- 4. 收集并返回结果 ---
|
||
elapsed_seconds = int(time.monotonic() - start_time)
|
||
files_after = await _listdir_safe(conn, workdir)
|
||
new_files = sorted(set(files_after) - set(files_before))
|
||
|
||
log_head, log_tail, full_log = "", "", ""
|
||
try:
|
||
async with conn.start_sftp_client() as sftp:
|
||
async with sftp.open(log_path, "r", encoding="utf-8", errors="replace") as f:
|
||
lines = await f.readlines()
|
||
full_log = "".join(lines)
|
||
log_head = "".join(lines[:40])
|
||
log_tail = "".join(lines[-40:])
|
||
except Exception as e:
|
||
await ctx.warning(f"读取日志文件 '{log_path}' 失败: {e}")
|
||
|
||
# 从完整日志中解析最终属性
|
||
final_properties = _parse_kmc_output(full_log)
|
||
|
||
result = KMCResult(
|
||
command_used=final_cmd,
|
||
working_directory=workdir,
|
||
exit_status=proc.exit_status,
|
||
final_properties=final_properties,
|
||
log_file=log_path,
|
||
output_head=log_head,
|
||
output_tail=log_tail,
|
||
new_files=new_files,
|
||
elapsed_seconds=elapsed_seconds,
|
||
)
|
||
|
||
if result.exit_status == 0:
|
||
await ctx.info(f"KMC 任务成功完成, 耗时 {elapsed_seconds} 秒。")
|
||
else:
|
||
await ctx.error(f"KMC 任务失败, 退出码: {result.exit_status}。请检查日志: {log_path}")
|
||
|
||
return result
|
||
|
||
|
||
# ========= 6. 工厂函数与主程序入口 =========
|
||
|
||
def create_softbv_mcp() -> FastMCP:
|
||
"""供外部(如 Starlette)导入的工厂函数。"""
|
||
return mcp
|
||
|
||
|
||
if __name__ == "__main__":
|
||
"""
|
||
如果直接运行此文件，则启动一个独立的 MCP 服务器。
|
||
"""
|
||
print("正在以独立模式启动 softBV MCP 服务器...")
|
||
mcp.run(transport="streamable-http")
|
||
# 启动后，您可以使用 `mcp dev` 或其他客户端工具连接到 http://localhost:8000 |