Merge pull request #365 from pyiron/style_full_without_bonds

Support full style without bonds

pyiron_atomistics/lammps/interactive.py

@@ -40,6 +40,7 @@ def __init__(self, project, job_name):
         self._check_opened = False
         self._interactive_run_command = None
         self._interactive_grand_canonical = True
+        self._interactive_water_bonds = False
         if "stress" in self.interactive_output_functions.keys():
             del self.interactive_output_functions["stress"]
 
@@ -52,6 +53,16 @@ def structure(self, structure):
         self._prism = UnfoldingPrism(structure.cell)
         GenericInteractive.structure.fset(self, structure)
 
+    @property
+    def interactive_water_bonds(self):
+        return self._interactive_water_bonds
+
+    @interactive_water_bonds.setter
+    def interactive_water_bonds(self, reset):
+        if not isinstance(reset, bool):
+            raise AssertionError()
+        self._interactive_water_bonds = reset
+
     def _interactive_lib_command(self, command):
         self._logger.debug("Lammps library: " + command)
         self._interactive_library.command(command)
@@ -196,7 +207,7 @@ def _interactive_set_potential(self):
                 self._interactive_lib_command(line.split("\n")[0])
             if len(potential_lst) == 0:
                 self._interactive_lib_command(line.split("\n")[0])
-        if style_full:
+        if style_full and self._interactive_water_bonds:
             # Currently supports only water molecules. Please feel free to expand this
             self._interactive_water_setter()
 
@@ -454,9 +465,6 @@ def interactive_structure_setter(self, structure):
             self._interactive_library.scatter_atoms("x", positions)
             self._interactive_library.scatter_atoms("type", elem_all)
         self._interactive_lib_command("change_box all remap")
-        # if self.input.control['atom_style'] == "full":
-        # Do not scatter or manipulate when you have water/ use atom_style full in your system
-        # self._interactive_water_setter()
         self._interactive_lammps_input()
         self._interactive_set_potential()