Hide input files (#176)

* Remove input files from API

src/py4vasp/calculation/__init__.py

@@ -79,7 +79,7 @@ class provides a more flexible interface with which you can determine the source
     "workfunction",
 )
 _private = ("dispersion",)
-__all__ = _quantities + _input_files
+__all__ = _quantities  # + _input_files
 
 
 path = pathlib.Path(".")
@@ -90,9 +90,9 @@ def __getattr__(attr):
         module = importlib.import_module(f"py4vasp.calculation._{attr}")
         class_ = getattr(module, convert.to_camelcase(attr))
         return class_.from_path(".")
-    elif attr in (_input_files):
-        class_ = getattr(control, attr)
-        return class_(".")
+    #    elif attr in (_input_files):
+    #        class_ = getattr(control, attr)
+    #        return class_(".")
     else:
         message = f"Could not find {attr} in the possible attributes, please check the spelling"
         raise exception.MissingAttribute(message)

src/py4vasp/calculation/_class.py

@@ -94,32 +94,33 @@ def path(self):
         "Return the path in which the calculation is run."
         return self._path
 
-    @property
-    def INCAR(self):
-        "The INCAR file of the VASP calculation."
-        return self._INCAR
-
-    @INCAR.setter
-    def INCAR(self, incar):
-        self._INCAR.write(str(incar))
-
-    @property
-    def KPOINTS(self):
-        "The KPOINTS file of the VASP calculation."
-        return self._KPOINTS
-
-    @KPOINTS.setter
-    def KPOINTS(self, kpoints):
-        self._KPOINTS.write(str(kpoints))
-
-    @property
-    def POSCAR(self):
-        "The POSCAR file of the VASP calculation."
-        return self._POSCAR
-
-    @POSCAR.setter
-    def POSCAR(self, poscar):
-        self._POSCAR.write(str(poscar))
+    # Input files are not in current release
+    # @property
+    # def INCAR(self):
+    #     "The INCAR file of the VASP calculation."
+    #     return self._INCAR
+    #
+    # @INCAR.setter
+    # def INCAR(self, incar):
+    #     self._INCAR.write(str(incar))
+    #
+    # @property
+    # def KPOINTS(self):
+    #     "The KPOINTS file of the VASP calculation."
+    #     return self._KPOINTS
+    #
+    # @KPOINTS.setter
+    # def KPOINTS(self, kpoints):
+    #     self._KPOINTS.write(str(kpoints))
+    #
+    # @property
+    # def POSCAR(self):
+    #     "The POSCAR file of the VASP calculation."
+    #     return self._POSCAR
+    #
+    # @POSCAR.setter
+    # def POSCAR(self, poscar):
+    #     self._POSCAR.write(str(poscar))
 
 
 def _add_all_refinement_classes(calc, add_single_class):
@@ -155,6 +156,8 @@ def _add_to_documentation(calc, name):
 
 
 def _add_input_files(calc):
+    return calc
+    # Input files are not in current release
     for name in calculation._input_files:
         file_ = getattr(control, name)(calc.path())
         setattr(calc, f"_{name}", file_)

tests/calculation/test_class.py

@@ -51,6 +51,7 @@ def test_all_attributes(mock_access):
     mock_access.return_value.__enter__.assert_not_called()
 
 
+@pytest.mark.skip("Input files are not included in current release.")
 def test_input_files_from_path():
     with patch("py4vasp._control.base.InputFile.__init__", return_value=None) as mock:
         calculation = Calculation.from_path("test_path")
@@ -59,6 +60,7 @@ def test_input_files_from_path():
     check_all_input_files(calculation)
 
 
+@pytest.mark.skip("Input files are not included in current release.")
 def test_input_files_from_file():
     with patch("py4vasp._control.base.InputFile.__init__", return_value=None) as mock:
         calculation = Calculation.from_file("test_file")

tests/conftest.py

@@ -712,7 +712,8 @@ def _partial_charge(selection):
     else:
         spin_dimension = 1
     grid = raw.VaspData(tuple(reversed(grid_dim)))
-    gaussian_charge = np.zeros((len(kpoints), len(bands), spin_dimension, *grid_dim))
+    charge_shape = (len(kpoints), len(bands), spin_dimension, *grid_dim)
+    gaussian_charge = np.zeros(charge_shape)
     if not _is_core():
         cov = grid_dim[0] / 10  # standard deviation
         z = np.arange(grid_dim[0])  # z range