Set the properties of KpointsData class in the constructor.

aiida/orm/nodes/data/array/kpoints.py

@@ -12,6 +12,8 @@
 lists and meshes of k-points (i.e., points in the reciprocal space of a
 periodic crystal structure).
 """
+from typing import List, Optional
+
 import numpy
 
 from .array import ArrayData
@@ -36,6 +38,49 @@ class KpointsData(ArrayData):
     set_cell_from_structure methods.
     """
 
+    def __init__(
+        self,
+        *args,
+        cell: Optional[List[List[float]]] = None,
+        pbc: Optional[List[bool]] = None,
+        mesh: Optional[List[int]] = None,
+        offset: Optional[List[float]] = None,
+        kpoints=None,
+        **kwargs
+    ):
+        """Allow setting cell and mesh in the constructor"""
+        super().__init__(*args, **kwargs)
+        if cell is not None:
+            self.set_cell(cell, pbc)
+
+        if mesh is not None:
+            self.set_kpoints_mesh(mesh, offset)
+
+    @classmethod
+    def from_structure(cls, structuredata: object):
+        kpt = cls()
+        kpt.set_cell_from_structure(structuredata=structuredata)
+        return kpt
+
+    @classmethod
+    def from_density(cls, distance: float, offset: Optional[List[float]] = None, force_parity: bool = False):
+        kpt = cls()
+        kpt.set_kpoints_mesh_from_density(distance=distance, offset=offset, force_parity=force_parity)
+        return kpt
+
+    @classmethod
+    def from_list(
+        cls,
+        kpoints: List[List[float]],
+        cartesian: bool = False,
+        labels: Optional[List[List]] = None,
+        weights: Optional[List[float]] = None,
+        fill_values: int = 0
+    ):
+        kpt = cls()
+        kpt.set_kpoints(kpoints=kpoints, cartesian=cartesian, labels=labels, weights=weights, fill_values=fill_values)
+        return kpt
+
     def get_description(self):
         """
         Returns a string with infos retrieved from  kpoints node's properties.

tests/orm/nodes/data/test_kpoints.py

@@ -41,6 +41,8 @@ def init_profile(self):  # pylint: disable=unused-argument
         # Define the expected reciprocal cell
         val = 2. * np.pi / alat
         self.expected_reciprocal_cell = np.array([[val, val, -val], [-val, val, val], [val, -val, val]])
+        self.mesh = [4, 4, 4]
+        self.offset = [0., 0., 0.]
 
     def test_reciprocal_cell(self):
         """
@@ -82,3 +84,11 @@ def test_get_kpoints(self):
         kpt2 = load_node(kpt.pk)
         assert np.abs(kpt2.get_kpoints() - np.array(kpoints)).sum() == 0.
         assert np.abs(kpt2.get_kpoints(cartesian=True) - np.array(cartesian_kpoints)).sum() == 0.
+
+    def test_init(self):
+        """Test that the setters methods of `KpointsData` can be defined via the constructor."""
+
+        kpt = KpointsData(mesh=self.mesh, offset=self.offset)
+        offset_kpoints_size = self.mesh[0] * self.mesh[1] * self.mesh[2]
+
+        assert len(kpt.get_kpoints_mesh(print_list=True)) == offset_kpoints_size