预处理增加并行计算

main.py

@@ -47,6 +47,18 @@ def get_user_input(env: dict):
             break
         print(f"❌ 路径不存在: {db_path}")
 
+    # 检测当前Conda环境路径
+    conda_env_path = env.get('conda_prefix', '')
+    if not conda_env_path:
+        conda_env_path = os.path.expanduser("~/anaconda3/envs/screen")
+
+    print(f"\n检测到Conda环境: {conda_env_path}")
+    custom_env = input(f"使用此环境? [Y/n] 或输入其他路径: ").strip()
+    if custom_env.lower() == 'n':
+        conda_env_path = input("请输入Conda环境完整路径: ").strip()
+    elif custom_env and custom_env.lower() != 'y':
+        conda_env_path = custom_env
+
     # 目标阳离子
     cation = input("🎯 请输入目标阳离子 [默认: Li]: ").strip() or "Li"
 

src/core/scheduler.py

@@ -15,35 +15,34 @@ from .progress import ProgressManager
 
 class ExecutionMode(Enum):
     """执行模式"""
-    LOCAL_SINGLE = "local_single"  # 单线程
-    LOCAL_MULTI = "local_multi"  # 本地多进程
-    SLURM_SINGLE = "slurm_single"  # SLURM单节点
-    SLURM_ARRAY = "slurm_array"  # SLURM作业数组
+    LOCAL_SINGLE = "local_single"
+    LOCAL_MULTI = "local_multi"
+    SLURM_SINGLE = "slurm_single"
+    SLURM_ARRAY = "slurm_array"
 
 
 @dataclass
 class ResourceConfig:
     """资源配置"""
-    max_cores: int = 4  # 最大可用核数
-    cores_per_worker: int = 1  # 每个worker使用的核数
-    memory_per_core: str = "4G"  # 每核内存
-    partition: str = "cpu"  # SLURM分区
-    time_limit: str = "7-00:00:00"  # 时间限制
+    max_cores: int = 4
+    cores_per_worker: int = 1
+    memory_per_core: str = "4G"
+    partition: str = "cpu"
+    time_limit: str = "7-00:00:00"
+    conda_env_path: str = "~/anaconda3/envs/screen"  # 新增：Conda环境路径
 
     @property
     def num_workers(self) -> int:
-        """计算worker数量"""
         return max(1, self.max_cores // self.cores_per_worker)
 
 
 class ParallelScheduler:
     """并行调度器"""
 
-    # 根据任务复杂度推荐的核数配置
     COMPLEXITY_CORES = {
-        'low': 1,  # 简单IO操作
-        'medium': 2,  # 结构解析+基础检查
-        'high': 4,  # 复杂计算（扩胞等）
+        'low': 1,
+        'medium': 2,
+        'high': 4,
     }
 
     def __init__(self, resource_config: ResourceConfig = None):
@@ -59,6 +58,7 @@ class ParallelScheduler:
             'has_slurm': False,
             'slurm_partitions': [],
             'available_nodes': 0,
+            'conda_prefix': os.environ.get('CONDA_PREFIX', ''),
         }
 
         # 检测SLURM
@@ -93,30 +93,29 @@ class ParallelScheduler:
     def recommend_config(
         num_tasks: int,
         task_complexity: str = 'medium',
-            max_cores: int = None
+        max_cores: int = None,
+        conda_env_path: str = None
     ) -> ResourceConfig:
         """根据任务量和复杂度推荐配置"""
 
         env = ParallelScheduler.detect_environment()
 
-        # 默认最大核数
         if max_cores is None:
-            max_cores = min(env['total_cores'], 32)  # 最多32核
+            max_cores = min(env['total_cores'], 32)
 
-        # 每个worker的核数
         cores_per_worker = ParallelScheduler.COMPLEXITY_CORES.get(task_complexity, 2)
-
-        # 计算最优worker数
-        # 原则：worker数 = min(任务数, 可用核数/每worker核数)
         max_workers = max_cores // cores_per_worker
         optimal_workers = min(num_tasks, max_workers)
-
-        # 重新分配核数
         actual_cores = optimal_workers * cores_per_worker
 
+        # 自动检测Conda环境路径
+        if conda_env_path is None:
+            conda_env_path = env.get('conda_prefix', '~/anaconda3/envs/screen')
+
         config = ResourceConfig(
             max_cores=actual_cores,
             cores_per_worker=cores_per_worker,
+            conda_env_path=conda_env_path,
         )
 
         return config
@@ -140,14 +139,12 @@ class ParallelScheduler:
         print(f"  总使用核数:   {self.config.max_cores}")
         print(f"{'='*60}\n")
 
-        # 初始化进度管理器
         self.progress_manager = ProgressManager(total, desc)
         self.progress_manager.start()
 
         results = []
 
         if num_workers == 1:
-            # 单进程模式
             for task in tasks:
                 try:
                     result = worker_func(task)
@@ -158,9 +155,7 @@ class ParallelScheduler:
                     self.progress_manager.update(success=False)
                 self.progress_manager.display()
         else:
-            # 多进程模式
             with Pool(processes=num_workers) as pool:
-                # 使用imap_unordered获取更好的性能
                 for result in pool.imap_unordered(worker_func, tasks, chunksize=10):
                     if result is not None:
                         results.append(result)
@@ -180,7 +175,15 @@ class ParallelScheduler:
         output_dir: str,
         job_name: str = "analysis"
     ) -> str:
-        """生成SLURM作业脚本"""
+        """生成SLURM作业脚本（修复版）"""
+
+        # 获取当前工作目录的绝对路径
+        submit_dir = os.getcwd()
+
+        # 转换为绝对路径
+        abs_tasks_file = os.path.abspath(tasks_file)
+        abs_worker_script = os.path.abspath(worker_script)
+        abs_output_dir = os.path.abspath(output_dir)
 
         script = f"""#!/bin/bash
 #SBATCH --job-name={job_name}
@@ -190,24 +193,74 @@ class ParallelScheduler:
 #SBATCH --cpus-per-task={self.config.max_cores}
 #SBATCH --mem-per-cpu={self.config.memory_per_core}
 #SBATCH --time={self.config.time_limit}
-#SBATCH --output={output_dir}/slurm_%j.log
-#SBATCH --error={output_dir}/slurm_%j.err
+#SBATCH --output={abs_output_dir}/slurm_%j.log
+#SBATCH --error={abs_output_dir}/slurm_%j.err
 
-# 环境设置
-source $(conda info --base)/etc/profile.d/conda.sh
-conda activate screen
+# ============================================
+# SLURM作业脚本 - 自动生成
+# ============================================
 
-# 设置Python路径
-cd $SLURM_SUBMIT_DIR
-export PYTHONPATH=$(pwd):$PYTHONPATH
+echo "===== 作业信息 ====="
+echo "作业ID: $SLURM_JOB_ID"
+echo "节点: $SLURM_NODELIST"
+echo "CPU数: $SLURM_CPUS_PER_TASK"
+echo "开始时间: $(date)"
+echo "===================="
 
-# 运行分析
-python {worker_script} \\
-    --tasks-file {tasks_file} \\
-    --output-dir {output_dir} \\
+# ============ 环境初始化 ============
+# 关键：确保bashrc被加载
+if [ -f ~/.bashrc ]; then
+    source ~/.bashrc
+fi
+
+# 初始化Conda
+if [ -f ~/anaconda3/etc/profile.d/conda.sh ]; then
+    source ~/anaconda3/etc/profile.d/conda.sh
+elif [ -f /opt/anaconda3/etc/profile.d/conda.sh ]; then
+    source /opt/anaconda3/etc/profile.d/conda.sh
+else
+    echo "错误: 找不到conda.sh"
+    exit 1
+fi
+
+# 激活环境 (使用完整路径)
+conda activate {self.config.conda_env_path}
+
+# 验证环境
+echo ""
+echo "===== 环境检查 ====="
+echo "Conda环境: $CONDA_DEFAULT_ENV"
+echo "Python路径: $(which python)"
+echo "Python版本: $(python --version 2>&1)"
+python -c "import pymatgen; print(f'pymatgen版本: {{pymatgen.__version__}}')" 2>/dev/null || echo "警告: pymatgen未安装"
+echo "===================="
+echo ""
+
+# 设置工作目录
+cd {submit_dir}
+export PYTHONPATH={submit_dir}:$PYTHONPATH
+
+echo "工作目录: $(pwd)"
+echo "PYTHONPATH: $PYTHONPATH"
+echo ""
+
+# ============ 运行分析 ============
+echo "开始执行分析任务..."
+python {abs_worker_script} \\
+    --tasks-file {abs_tasks_file} \\
+    --output-dir {abs_output_dir} \\
     --num-workers {self.config.num_workers}
 
-echo "Job completed at $(date)"
+EXIT_CODE=$?
+
+# ============ 完成 ============
+echo ""
+echo "===== 作业完成 ====="
+echo "结束时间: $(date)"
+echo "退出代码: $EXIT_CODE"
+echo "===================="
+
+exit $EXIT_CODE
 """
         return script
 
@@ -223,6 +276,9 @@ echo "Job completed at $(date)"
 
         os.chmod(script_path, 0o755)
 
+        # 打印脚本内容用于调试
+        print(f"\n生成的SLURM脚本保存到: {script_path}")
+
         result = subprocess.run(
             ['sbatch', script_path],
             capture_output=True, text=True
@@ -230,7 +286,6 @@ echo "Job completed at $(date)"
 
         if result.returncode == 0:
             job_id = result.stdout.strip().split()[-1]
-            print(f"作业已提交: {job_id}")
             return job_id
         else:
-            raise RuntimeError(f"提交失败: {result.stderr}")
+            raise RuntimeError(f"SLURM提交失败:\nstdout: {result.stdout}\nstderr: {result.stderr}")