calc utils

calc_utils/futils/__init__.py

@@ -0,0 +1,19 @@
+# from .patch_gaussian import GSUB
+from .rdkit2ase import MolToAtoms,AtomsToMol
+from .rdkit_utils import draw2D,draw3D
+from rdkit.Chem import AllChem
+from rdkit import Chem
+from ase import atoms
+# import patch_gaussian as gaussian
+
+__all__ = [
+    # 'GSUB',
+    'MolToAtoms',
+    'AtomsToMol',
+    'draw2D',
+    'draw3D',
+    'Chem',
+    'AllChem',
+    'atoms',
+    'gaussian'
+]