Merge pull request #27 from molssi-seamm/dev

Bugfix: Error selecting systems by name

HISTORY.rst

@@ -1,6 +1,9 @@
 =======
 History
 =======
+2024.8.21 -- Bugfix: Error selecting systems by name
+   * There was a bug selecting system by name in the For Systems in Database branch.
+
 2024.8.16 -- Improved handling for For Systems in Database
    * Added ability to get all configurations for each system, as well as using matching
      or regexps for the names of configurations to select.

loop_step/loop.py

@@ -351,7 +351,6 @@ def run(self):
             if self._loop_value is None:
                 self._loop_value = 0
                 self._loop_length = len(configurations)
-                print(f"{self._loop_length} configurations found.")
                 printer.important(
                     __(
                         f"The loop will have {self._loop_length} iterations.\n\n",
@@ -615,7 +614,6 @@ def run(self):
                         break
 
                     # Set the default system and configuration
-                    print(f"{self._loop_value} / {self._loop_length}")
                     configuration = configurations[self._loop_value - 1]
                     system_db = configuration.system_db
                     system = configuration.system

loop_step/tk_loop.py

@@ -192,10 +192,12 @@ def reset_dialog(self, widget=None):
             self["start"].grid(row=row, column=3, sticky=tk.W)
             self["end"].grid(row=row, column=4, sticky=tk.W)
             self["step"].grid(row=row, column=5, sticky=tk.W)
+            row += 1
         elif loop_type == "Foreach":
             frame.columnconfigure(5, weight=0)
             self["variable"].grid(row=row, column=2, sticky=tk.W)
             self["values"].grid(row=row, column=3, sticky=tk.EW)
+            row += 1
             frame.columnconfigure(3, weight=1)
         elif loop_type == "For rows in table":
             frame.columnconfigure(3, weight=0)
@@ -210,10 +212,19 @@ def reset_dialog(self, widget=None):
                 if "empty" not in op:
                     self["query-value"].grid(row=row, column=5, sticky=tk.EW)
                     frame.columnconfigure(5, weight=1)
+            row += 1
         elif loop_type == "For systems in the database":
             row += 1
-            self["criteria"].grid(row=row, column=1, columnspan=3, sticky=tk.NSEW)
-            frame.rowconfigure(row, weight=1, minsize=100)
+            # self["criteria"].grid(row=row, column=1, columnspan=3, sticky=tk.NSEW)
+            # frame.rowconfigure(row, weight=1, minsize=100)
+            # row += 1
+
+            self["where system name"].grid(
+                row=row, column=0, columnspan=2, sticky=tk.EW
+            )
+            choice = self["where system name"].get()
+            if choice != "is anything":
+                self["system name"].grid(row=row, column=2, columnspan=2, sticky=tk.EW)
             row += 1
 
             self["default configuration"].grid(
@@ -224,12 +235,11 @@ def reset_dialog(self, widget=None):
                 self["configuration name"].grid(
                     row=row, column=2, columnspan=2, sticky=tk.EW
                 )
-            frame.columnconfigure(3, weight=1)
             row += 1
+            frame.columnconfigure(3, weight=1)
             self["directory name"].grid(row=row, column=0, columnspan=3, sticky=tk.W)
         else:
             raise RuntimeError("Don't recognize the loop_type {}".format(loop_type))
-        row += 1
         self["errors"].grid(row=row, column=0, columnspan=4, sticky=tk.W)
         row += 1
         frame.columnconfigure(0, minsize=40)