工具函数零散能用版

mattergen_wrapper.py

@@ -0,0 +1,26 @@
+"""
+This is a wrapper module that provides access to the mattergen modules
+by modifying the Python path at runtime.
+"""
+import sys
+import os
+from pathlib import Path
+
+# Add the mattergen directory to the Python path
+mattergen_dir = os.path.join(os.path.dirname(__file__), 'mattergen')
+sys.path.insert(0, mattergen_dir)
+
+# Import the necessary modules from the mattergen package
+try:
+    from mattergen import generator
+    from mattergen.common.data import chemgraph
+    from mattergen.common.data.types import TargetProperty
+    from mattergen.common.utils.eval_utils import MatterGenCheckpointInfo
+    from mattergen.common.utils.data_classes import PRETRAINED_MODEL_NAME
+except ImportError as e:
+    print(f"Error importing mattergen modules: {e}")
+    print(f"Python path: {sys.path}")
+    raise
+
+# Re-export the modules
+__all__ = ['generator', 'chemgraph', 'TargetProperty', 'MatterGenCheckpointInfo', 'PRETRAINED_MODEL_NAME']