Merge pull request #1277 from pyiron/spx_simplify_input

[minor] Simplify SPHInX input

pyiron_atomistics/sphinx/base.py

@@ -321,12 +321,8 @@ def get_scf_group(
             ]
         else:
             scf_group.create_group("preconditioner")["type"] = "KERKER"
-            scf_group.preconditioner.set_parameter(
-                "scaling", self.input["rhoResidualScaling"]
-            )
-            scf_group.preconditioner.set_parameter(
-                "spinScaling", self.input["spinResidualScaling"]
-            )
+            scf_group.preconditioner["scaling"] = self.input["rhoResidualScaling"]
+            scf_group.preconditioner["spinScaling"] = self.input["spinResidualScaling"]
         scf_group.create_group(algorithm)
         if "maxStepsCCG" in self.input:
             scf_group[algorithm]["maxStepsCCG"] = self.input["maxStepsCCG"]
@@ -2051,62 +2047,13 @@ class Group(DataContainer):
     expected by the given DFT code in its input files.
     """
 
-    def set(self, name, content):
-        self[name] = content
-
-    def set_group(self, name, content=None):
-        """
-        Set a new group in SPHInX input.
-
-        Args:
-            name (str): name of the group
-            content: content to append
-
-        This creates an input group of the type `name { content }`.
-        """
-        if content is None:
-            self.create_group(name)
-        else:
-            self.set(name, content)
-
-    def set_flag(self, flag, val=True):
-        """
-        Set a new flag in SPHInX input.
-
-        Args:
-            flag (str): name of the flag
-            val (bool): boolean value
-
-        This creates an input flag of the type `name = val`.
-        """
-        self.set(flag, val)
-
-    def set_parameter(self, parameter, val):
-        """
-        Set a new parameter in SPHInX input.
-
-        Args:
-            parameter (str): name of the flag
-            val (float): parameter value
-
-        This creates an input parameter of the type `parameter = val`.
-        """
-        self.set(parameter, val)
-
-    def remove(self, name):
-        if name in self.keys():
-            del self[name]
-
     def to_sphinx(self, content="__self__", indent=0):
         if content == "__self__":
             content = self
 
         def format_value(v):
             if isinstance(v, bool):
-                if v:
-                    return ";"
-                else:
-                    return " = false;"
+                return f" = {v};".lower()
             elif isinstance(v, Group):
                 if len(v) == 0:
                     return " {}"

pyiron_atomistics/sphinx/interactive.py

@@ -352,7 +352,7 @@ def load_main_group(self):
                 ]
             )
             self.input.sphinx.main.extControl = Group()
-            self.input.sphinx.main.extControl.set_group("bornOppenheimer")
+            self.input.sphinx.main.extControl.create_group("bornOppenheimer")
             self.input.sphinx.main.extControl.bornOppenheimer = commands
         else:
             super(SphinxInteractive, self).load_main_group()

tests/sphinx/test_base.py

@@ -154,7 +154,7 @@ def test_write_input(self):
             "\t\tatom {\n",
             '\t\t\tlabel = "spin_0.5";\n',
             "\t\t\tcoords = [0.0, 0.0, 0.0];\n",
-            "\t\t\tmovable;\n",
+            "\t\t\tmovable = true;\n",
             "\t\t}\n",
             "\t\tatom {\n",
             '\t\t\tlabel = "spin_0.5";\n',
@@ -172,25 +172,25 @@ def test_write_input(self):
             "\tkPoint {\n",
             "\t\tcoords = [0.5, 0.5, 0.5];\n",
             "\t\tweight = 1;\n",
-            "\t\trelative;\n",
+            "\t\trelative = true;\n",
             "\t}\n",
             "\tfolding = [4, 4, 4];\n",
-            "\tsaveMemory;\n",
+            "\tsaveMemory = true;\n",
             "}\n",
             "PAWHamiltonian {\n",
             "\tnEmptyStates = 6;\n",
             "\tekt = 0.2;\n",
             "\tMethfesselPaxton = 1;\n",
             "\txc = PBE;\n",
-            "\tspinPolarized;\n",
+            "\tspinPolarized = true;\n",
             "}\n",
             "initialGuess {\n",
             "\twaves {\n",
-            "\t\tpawBasis;\n",
+            "\t\tpawBasis = true;\n",
             "\t\tlcao {}\n",
             "\t}\n",
             "\trho {\n",
-            "\t\tatomicOrbitals;\n",
+            "\t\tatomicOrbitals = true;\n",
             "\t\tatomicSpin {\n",
             '\t\t\tlabel = "spin_0.5";\n',
             "\t\t\tspin = 0.5;\n",
@@ -578,7 +578,7 @@ def test_write_structure(self):
             "\tatom {\n",
             '\t\tlabel = "spin_0.5";\n',
             "\t\tcoords = [0.0, 0.0, 0.0];\n",
-            "\t\tmovable;\n",
+            "\t\tmovable = true;\n",
             "\t}\n",
             "\tatom {\n",
             '\t\tlabel = "spin_0.5";\n',