ben-chem-tools 0.1.0__tar.gz → 0.3.0__tar.gz

{ben_chem_tools-0.1.0 → ben_chem_tools-0.3.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: ben-chem-tools
-Version: 0.1.0
+Version: 0.3.0
 Summary: common useful tools for computational chemistry
 Author: Ben
 Author-email: Ben <bennyp2494@gmail.com>

{ben_chem_tools-0.1.0 → ben_chem_tools-0.3.0}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "ben-chem-tools"
-version = "0.1.0"
+version = "0.3.0"
 description = "common useful tools for computational chemistry"
 readme = "README.md"
 authors = [

{ben_chem_tools-0.1.0 → ben_chem_tools-0.3.0}/src/ben_chem_tools/geometries.py

@@ -18,11 +18,11 @@ class xyz_atom:
         except ValueError:
             raise ValueError("x_coord must be a numeric value.")
         try: 
-            self.y_coord = float(x_coord)
+            self.y_coord = float(y_coord)
         except ValueError:
             raise ValueError("y_coord must be a numeric value.")
         try: 
-            self.z_coord = float(x_coord)
+            self.z_coord = float(z_coord)
         except ValueError:
             raise ValueError("z_coord must be a numeric value.")
         

{ben_chem_tools-0.1.0 → ben_chem_tools-0.3.0}/src/ben_chem_tools/input_creation.py

@@ -1,7 +1,7 @@
 from glob import glob
 import cclib
 import periodictable as pt
-from geometries import xyz_molecule, xyz_atom
+from .geometries import xyz_molecule, xyz_atom
 import os