Rename OSZICAR to electronic_minimization (#172)

* rename oszicar to electronic minimzation
* Fix tests related to renaming

src/py4vasp/_raw/data.py

@@ -313,7 +313,7 @@ class Magnetism:
 
 
 @dataclasses.dataclass
-class OSZICAR:
+class ElectronicMinimization:
     """The OSZICAR data as generated by VASP.
 
     All data generated by VASP and traditionally stored in the OSZICAR file will be

src/py4vasp/_raw/definition.py

@@ -379,7 +379,7 @@ def selections(quantity):
 )
 #
 schema.add(
-    raw.OSZICAR,
+    raw.ElectronicMinimization,
     required=raw.Version(6, 5),
     label="intermediate/ion_dynamics/oszicar_label",
     convergence_data="intermediate/ion_dynamics/oszicar",

src/py4vasp/_util/convert.py

@@ -21,7 +21,7 @@ def to_complex(array):
 
 
 def quantity_name(quantity):
-    if quantity in ["CONTCAR", "OSZICAR"]:
+    if quantity in ["CONTCAR"]:
         return quantity
     else:
         return _to_snakecase(quantity)

src/py4vasp/calculation/__init__.py

@@ -62,7 +62,7 @@ class provides a more flexible interface with which you can determine the source
     "internal_strain",
     "kpoint",
     "magnetism",
-    "OSZICAR",
+    "electronic_minimization",
     "pair_correlation",
     "partial_charge",
     "phonon_band",

src/py4vasp/calculation/_OSZICAR.py → src/py4vasp/calculation/_electronic_minimization.py

@@ -8,7 +8,7 @@
 from py4vasp.calculation import _base, _slice
 
 
-class OSZICAR(_slice.Mixin, _base.Refinery, graph.Mixin):
+class ElectronicMinimization(_slice.Mixin, _base.Refinery, graph.Mixin):
     """Access the convergence data for each electronic step.
 
     The OSZICAR file written out by VASP stores information related to convergence.

tests/calculation/test_oszicar.py → tests/calculation/test_electronic_minimization.py

@@ -10,9 +10,9 @@
 
 
 @pytest.fixture
-def OSZICAR(raw_data):
-    raw_oszicar = raw_data.OSZICAR()
-    oszicar = calculation.OSZICAR.from_data(raw_oszicar)
+def ElectronicMinimization(raw_data):
+    raw_oszicar = raw_data.electronic_minimization()
+    oszicar = calculation.electronic_minimization.from_data(raw_oszicar)
     oszicar.ref = types.SimpleNamespace()
     convergence_data = raw_oszicar.convergence_data
     oszicar.ref.N = np.int64(convergence_data[:, 0])
@@ -31,9 +31,9 @@ def OSZICAR(raw_data):
     return oszicar
 
 
-def test_read(OSZICAR, Assert):
-    actual = OSZICAR.read()
-    expected = OSZICAR.ref
+def test_read(ElectronicMinimization, Assert):
+    actual = ElectronicMinimization.read()
+    expected = ElectronicMinimization.ref
     Assert.allclose(actual["N"], expected.N)
     Assert.allclose(actual["E"], expected.E)
     Assert.allclose(actual["dE"], expected.dE)
@@ -46,20 +46,22 @@ def test_read(OSZICAR, Assert):
 @pytest.mark.parametrize(
     "quantity_name", ["N", "E", "dE", "deps", "ncg", "rms", "rms(c)"]
 )
-def test_read_selection(quantity_name, OSZICAR, Assert):
-    actual = OSZICAR.read(quantity_name)
-    expected = getattr(OSZICAR.ref, quantity_name.replace("(", "").replace(")", ""))
+def test_read_selection(quantity_name, ElectronicMinimization, Assert):
+    actual = ElectronicMinimization.read(quantity_name)
+    expected = getattr(
+        ElectronicMinimization.ref, quantity_name.replace("(", "").replace(")", "")
+    )
     Assert.allclose(actual[quantity_name], expected)
 
 
-def test_read_incorrect_selection(OSZICAR):
+def test_read_incorrect_selection(ElectronicMinimization):
     with pytest.raises(exception.RefinementError):
-        OSZICAR.read("forces")
+        ElectronicMinimization.read("forces")
 
 
-def test_slice(OSZICAR, Assert):
-    actual = OSZICAR[0:1].read()
-    expected = OSZICAR.ref
+def test_slice(ElectronicMinimization, Assert):
+    actual = ElectronicMinimization[0:1].read()
+    expected = ElectronicMinimization.ref
     Assert.allclose(actual["N"], expected.N)
     Assert.allclose(actual["E"], expected.E)
     Assert.allclose(actual["dE"], expected.dE)
@@ -69,21 +71,21 @@ def test_slice(OSZICAR, Assert):
     Assert.allclose(actual["rms(c)"], expected.rmsc)
 
 
-def test_plot(OSZICAR, Assert):
-    graph = OSZICAR.plot()
+def test_plot(ElectronicMinimization, Assert):
+    graph = ElectronicMinimization.plot()
     assert graph.xlabel == "Iteration number"
     assert graph.ylabel == "E"
     assert len(graph.series) == 1
-    Assert.allclose(graph.series[0].x, OSZICAR.ref.N)
-    Assert.allclose(graph.series[0].y, OSZICAR.ref.E)
+    Assert.allclose(graph.series[0].x, ElectronicMinimization.ref.N)
+    Assert.allclose(graph.series[0].y, ElectronicMinimization.ref.E)
 
 
-def test_print(OSZICAR, format_):
-    actual, _ = format_(OSZICAR)
-    assert actual["text/plain"] == OSZICAR.ref.string_rep
+def test_print(ElectronicMinimization, format_):
+    actual, _ = format_(ElectronicMinimization)
+    assert actual["text/plain"] == ElectronicMinimization.ref.string_rep
 
 
-def test_is_converged(OSZICAR):
-    actual = OSZICAR.is_converged()
-    expected = OSZICAR.ref.is_elmin_converged
+def test_is_converged(ElectronicMinimization):
+    actual = ElectronicMinimization.is_converged()
+    expected = ElectronicMinimization.ref.is_elmin_converged
     assert actual == expected

tests/conftest.py

@@ -134,8 +134,8 @@ def CONTCAR(selection):
             raise exception.NotImplemented()
 
     @staticmethod
-    def OSZICAR(selection=None):
-        return _example_OSZICAR()
+    def electronic_minimization(selection=None):
+        return _example_electronic_minimization()
 
     @staticmethod
     def density(selection):
@@ -667,7 +667,7 @@ def _Sr2TiO4_cell():
     )
 
 
-def _example_OSZICAR():
+def _example_electronic_minimization():
     random_convergence_data = np.random.rand(9, 3)
     iteration_number = np.arange(1, 10)[:, np.newaxis]
     ncg = np.random.randint(4, 10, (9, 1))
@@ -678,7 +678,7 @@ def _example_OSZICAR():
     convergence_data = raw.VaspData(convergence_data)
     label = raw.VaspData([b"N", b"E", b"dE", b"deps", b"ncg", b"rms", b"rms(c)"])
     is_elmin_converged = [0]
-    return raw.OSZICAR(
+    return raw.ElectronicMinimization(
         convergence_data=convergence_data,
         label=label,
         is_elmin_converged=is_elmin_converged,