add incar, kpoints, poscar, potcar attr to io.vasp.inputs.VaspInput + tests

Author: esoteric-ephemera

pymatgen/io/vasp/inputs.py

@@ -2759,8 +2759,8 @@ def __init__(
             **kwargs: Additional keyword arguments to be stored in the VaspInput object.
         """
         super().__init__(**kwargs)
-        potcar_filename = "POTCAR" + (".spec" if potcar_spec else "")
-        self.update({"INCAR": incar, "KPOINTS": kpoints, "POSCAR": poscar, potcar_filename: potcar})
+        self._potcar_filename = "POTCAR" + (".spec" if potcar_spec else "")
+        self.update({"INCAR": incar, "KPOINTS": kpoints, "POSCAR": poscar, self._potcar_filename: potcar})
         if optional_files is not None:
             self.update(optional_files)
 
@@ -2889,3 +2889,23 @@ def run_vasp(
             open(err_file, mode="w", encoding="utf-8", buffering=1) as stderr_file,
         ):
             subprocess.check_call(vasp_cmd, stdout=stdout_file, stderr=stderr_file)
+
+    @property
+    def incar(self) -> Incar:
+        """ INCAR object. """
+        return Incar(self["INCAR"]) if isinstance(self["INCAR"],dict) else self["INCAR"]
+
+    @property
+    def kpoints(self) -> Kpoints | None:
+        """ KPOINTS object. """
+        return self["KPOINTS"]
+    
+    @property
+    def poscar(self) -> Poscar:
+        """ POSCAR object. """
+        return self["POSCAR"]
+    
+    @property
+    def potcar(self) -> Potcar | str | None:
+        """ POTCAR or POTCAR.spec object. """
+        return self[self._potcar_filename]

tests/io/vasp/test_inputs.py

@@ -1364,6 +1364,24 @@ def test_from_directory(self):
         vasp_input = VaspInput.from_dict(vi.as_dict())
         assert "CONTCAR_Li2O" in vasp_input
 
+    def test_input_attr(self):
+        assert all(
+            v == getattr(self.vasp_input, k.lower()) for k, v in self.vasp_input.items()
+        )
+
+        vis_potcar_spec = VaspInput(
+            self.vasp_input.incar,
+            self.vasp_input.kpoints,
+            self.vasp_input.poscar,
+            "\n".join(self.vasp_input.potcar.symbols),
+            potcar_spec = True
+        )
+        assert all(k in vis_potcar_spec for k in ("INCAR","KPOINTS","POSCAR","POTCAR.spec"))
+        assert all(
+            self.vasp_input[k] == getattr(vis_potcar_spec, k.lower()) 
+            for k in ("INCAR","KPOINTS","POSCAR")
+        )
+        assert isinstance(vis_potcar_spec.potcar, str)
 
 def test_potcar_summary_stats() -> None:
     potcar_summary_stats = loadfn(POTCAR_STATS_PATH)

tests/io/vasp/test_sets.py

@@ -671,7 +671,6 @@ def test_get_nedos(self):
         vis.prev_vasprun = vrun
         assert vis._get_nedos(0.1) == pytest.approx(741, abs=1)
 
-
 class TestMPStaticSet(PymatgenTest):
     def setUp(self):
         self.set = MPStaticSet