Added option for just writing the input, not running DFTB+.

dftbplus_step/base.py

@@ -90,19 +90,9 @@ def __init__(
         self.mapping_from_primitive = None
         self.mapping_to_primitive = None
         self.results = None  # Results of the calculation from the tag file.
-        self._input_only = False
 
         super().__init__(flowchart=flowchart, title=title, extension=extension)
 
-    @property
-    def input_only(self):
-        """Whether to write the input only, not run MOPAC."""
-        return self._input_only
-
-    @input_only.setter
-    def input_only(self, value):
-        self._input_only = value
-
     @property
     def is_runable(self):
         """Indicate whether this not runs or just adds input."""
@@ -719,6 +709,10 @@ def run(self, current_input):
         """
         system, configuration = self.get_system_configuration(None)
 
+        P = self.parameters.current_values_to_dict(
+            context=seamm.flowchart_variables._data
+        )
+
         directory = Path(self.directory)
         directory.mkdir(parents=True, exist_ok=True)
 
@@ -757,7 +751,7 @@ def run(self, current_input):
                 with path.open(mode="w") as fd:
                     fd.write(files[filename])
 
-            if not self.input_only:
+            if not P["input only"]:
                 # Get the computational environment and set limits
                 ce = seamm_exec.computational_environment()
 
@@ -828,7 +822,7 @@ def run(self, current_input):
 
                 logger.debug("\n" + pprint.pformat(result))
 
-        if not self.input_only:
+        if not P["input only"]:
             # Parse the results.tag file
             path = directory / "results.tag"
             if path.exists():

dftbplus_step/energy_parameters.py

@@ -62,6 +62,18 @@ class EnergyParameters(seamm.Parameters):
     """
 
     parameters = {
+        "input only": {
+            "default": "no",
+            "kind": "boolean",
+            "default_units": "",
+            "enumeration": (
+                "yes",
+                "no",
+            ),
+            "format_string": "s",
+            "description": "Write the input files and stop:",
+            "help_text": "Don't run DFTB+. Just write the input files.",
+        },
         "primitive cell": {
             "default": "Yes",
             "kind": "boolean",

dftbplus_step/tk_energy.py

@@ -58,6 +58,9 @@ def create_dialog(self, title="Edit DFTB+ Energy Step"):
         # Create all the widgets
         P = self.node.parameters
 
+        # Just write input
+        self["input only"] = P["input only"].widget(self["frame"])
+
         # Frame to isolate widgets
         e_frame = self["energy frame"] = ttk.LabelFrame(
             self["frame"],
@@ -69,7 +72,7 @@ def create_dialog(self, title="Edit DFTB+ Energy Step"):
         )
 
         for key in dftbplus_step.EnergyParameters.parameters:
-            if key not in ("results", "extra keywords", "create tables"):
+            if key not in ("results", "extra keywords", "create tables", "input only"):
                 self[key] = P[key].widget(e_frame)
 
         # Set the callbacks for changes
@@ -117,8 +120,12 @@ def reset_dialog(self, widget=None):
         for slave in frame.grid_slaves():
             slave.grid_forget()
 
-        # Put in the energy frame
         row = 0
+        # Whether to just write input
+        self["input only"].grid(row=row, column=0, sticky=tk.W)
+        row += 1
+
+        # Put in the energy frame
         self["energy frame"].grid(row=row, column=0, sticky=tk.N)
         row += 1
 

dftbplus_step/tk_optimization.py

@@ -94,7 +94,7 @@ def create_dialog(self, title="Edit DFTB+ Optimization Step"):
     def reset_dialog(self, widget=None):
         super().reset_dialog()
 
-        row = 0
+        row = 1
         self["optimization frame"].grid(row=row, column=1, sticky=tk.EW)
         row += 1
         self["structure frame"].grid(row=row, column=0, columnspan=2)