Merge pull request #32 from molssi-seamm/dev

Bugfix: error in selection of table rows
molssi-seamm · Nov 19, 2024 · 2b7d85f · 2b7d85f
2 parents cec871a + 1a57917
commit 2b7d85f
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Showing 2 changed files with 14 additions and 8 deletions.
diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.11.19: Bugfix: error in selection of table rows
+   * In a loop "For rows in table" a crietrion on the value of a row might cause an
+     error due to mismatch of the types. This is now corrected.
+
 2024.11.18: Removed automatic output of structures.
    * While often convenient, writing out the structure at the end of the loop was not a
      reasonable default. If you want the structure, add a write_structure step in the

diff --git a/loop_step/loop.py b/loop_step/loop.py
@@ -545,29 +545,31 @@ def run(self):
                         row = self.table.iloc[self._loop_value - 1]
 
                         self.logger.debug(f"Query {row[column]} {op} {value}")
+                        _type = type(row[column])
+                        _value = _type(value)
                         if op == "==":
-                            if row[column] == value:
+                            if row[column] == _value:
                                 break
                         elif op == "!=":
-                            if row[column] != value:
+                            if row[column] != _value:
                                 break
                         elif op == ">":
-                            if row[column] > value:
+                            if row[column] > _value:
                                 break
                         elif op == ">=":
-                            if row[column] >= value:
+                            if row[column] >= _value:
                                 break
                         elif op == "<":
-                            if row[column] < value:
+                            if row[column] < _value:
                                 break
                         elif op == "<=":
-                            if row[column] <= value:
+                            if row[column] <= _value:
                                 break
                         elif op == "contains":
-                            if value in row[column]:
+                            if _value in row[column]:
                                 break
                         elif op == "does not contain":
-                            if value not in row[column]:
+                            if _value not in row[column]:
                                 break
                         elif op == "contains regexp":
                             if re.search(value, row[column]) is not None: