Bug Fixes: parse dipole files

robinzyb · Nov 3, 2023 · c4d9f14 · c4d9f14
1 parent 7d0b93e
commit c4d9f14
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Showing 2 changed files with 9 additions and 9 deletions.
diff --git a/cp2kdata/block_parser/dipole.py b/cp2kdata/block_parser/dipole.py
@@ -5,10 +5,10 @@
     r"""
     \s{2}Dipole\smoment\s\[Debye\]\n
     \s{4}
-    X=\s{3}(?P<x>[\s-]\d+\.\d+)\s
-    Y=\s{3}(?P<y>[\s-]\d+\.\d+)\s
-    Z=\s{3}(?P<z>[\s-]\d+\.\d+)\s
-    \s{4}Total=\s{4}(?P<total>[\s-]\d+\.\d+)
+    X=\s{,3}(?P<x>[\s-]\d+\.\d+)\s
+    Y=\s{,3}(?P<y>[\s-]\d+\.\d+)\s
+    Z=\s{,3}(?P<z>[\s-]\d+\.\d+)\s
+    \s{,4}Total=\s{4}(?P<total>[\s-]\d+\.\d+)
     """,
     re.VERBOSE
 )

diff --git a/cp2kdata/cube/cube.py b/cp2kdata/cube/cube.py
@@ -198,20 +198,20 @@ def __add__(self, others):
         self_copy = self.copy()
         if isinstance(others, Cp2kCube):
             other_copy = others.copy()
-            self_copy.cube_vals += other_copy.cube_vals
+            other_copy.cube_vals =  self_copy.cube_vals + other_copy.cube_vals
         else:
             raise RuntimeError("Unspported Class")
-        return self_copy
+        return other_copy
 
     def __sub__(self, others):
         """magic method for subtracting two Cp2kCube instances"""
         self_copy = self.copy()
         if isinstance(others, Cp2kCube):
             other_copy = others.copy()
-            self_copy.cube_vals -= other_copy.cube_vals
+            other_copy.cube_vals =  self_copy.cube_vals - other_copy.cube_vals
         else:
             raise RuntimeError("Unspported Class")
-        return self_copy
+        return other_copy
 
     def get_stc(self):
         atom_list = []
@@ -225,7 +225,7 @@ def get_stc(self):
             atom_list.append(atom)
 
         stc = Atoms(atom_list)
-        stc.set_cell(self.cell.cell_matrix)
+        stc.set_cell(self.cell.cell_matrix*au2A)
         return stc
 
     def copy(self):