Read structure from file (orest-d#14)

We can use the Topology class like the Trajectory information instead of 
redefining another way to extract the species information from the file.

The position are actually in crystal units not in cartesian ones

Add from_file method

src/py4vasp/data/structure.py

@@ -1,5 +1,4 @@
-from py4vasp.data import _util
-from py4vasp.data import Viewer3d
+from py4vasp.data import _util, Viewer3d, Topology
 import ase
 import numpy as np
 
@@ -8,26 +7,29 @@ class Structure:
  def __init__(self, raw_structure):
  self._raw = raw_structure
 
+ @classmethod
+ def from_file(cls, file=None):
+ return _util.from_file(cls, file, "structure")
+
  def read(self):
  return self.to_dict()
 
  def to_dict(self):
  return {
- "cell": self._raw.cell.lattice_vectors[:],
- "cartesian_positions": self._raw.cartesian_positions[:],
- "species": self._raw.species,
+ "cell": self._raw.cell.scale * self._raw.cell.lattice_vectors[:],
+ "positions": self._raw.positions[:],
+ "elements": Topology(self._raw.topology).elements(),
  }
 
  def __len__(self):
- return len(self._raw.cartesian_positions)
+ return len(self._raw.positions)
 
  def to_ase(self, supercell=None):
  data = self.to_dict()
- species = [_util.decode_if_possible(sp) for sp in data["species"]]
  structure = ase.Atoms(
- symbols=species,
+ symbols=data["elements"],
  cell=data["cell"],
- positions=data["cartesian_positions"],
+ scaled_positions=data["positions"],
  pbc=True,
  )
  if supercell is not None:

src/py4vasp/raw/file.py

@@ -152,9 +152,9 @@ def structure(self):
  """
  self._assert_not_closed()
  return raw.Structure(
+ topology=self.topology(),
  cell=self.cell(),
- cartesian_positions=self._h5f["results/positions/cartesian_positions"],
- species=self._h5f["results/positions/species"],
+ positions=self._h5f["results/positions/position_ions"],
  )
 
  def energy(self):

src/py4vasp/raw/rawdata.py

@@ -60,9 +60,9 @@ class Cell:
 
 @dataclass
 class Structure:
+ topology: Topology
  cell: Cell
- cartesian_positions: np.ndarray
- species: np.ndarray = None
+ positions: np.ndarray
  __eq__ = _dataclass_equal
 
 

tests/data/test_structure.py

@@ -1,43 +1,63 @@
 from unittest.mock import patch
 from py4vasp.data import Structure
+from .test_topology import raw_topology
 import py4vasp.data as data
 import py4vasp.raw as raw
 import pytest
 import numpy as np
 
 
 @pytest.fixture
-def raw_structure():
- number_atoms = 6
+def raw_structure(raw_topology):
+ number_atoms = len(raw_topology.elements)
  shape = (number_atoms, 3)
- return raw.Structure(
- cell=raw.Cell(scale=1.0, lattice_vectors=np.eye(3)),
- cartesian_positions=np.arange(np.prod(shape)).reshape(shape),
- species=np.array(["C"] * number_atoms, dtype="S2"),
+ structure = raw.Structure(
+ topology=raw_topology,
+ cell=raw.Cell(scale=2.0, lattice_vectors=np.eye(3)),
+ positions=np.arange(np.prod(shape)).reshape(shape) / np.prod(shape),
  )
+ structure.actual_cell = structure.cell.scale * structure.cell.lattice_vectors
+ return structure
 
 
-def get_messages_after_structure_information(view):
- message_archive = view.get_state()["_ngl_msg_archive"]
- all_messages = [(msg["methodName"], msg["args"]) for msg in message_archive]
- return all_messages[1:] # first message is structure data
+def test_from_file(raw_structure, mock_file, check_read):
+ with mock_file("structure", raw_structure) as mocks:
+ check_read(Structure, mocks, raw_structure)
 
 
 def test_read(raw_structure, Assert):
  actual = Structure(raw_structure).read()
- Assert.allclose(actual["cell"], raw_structure.cell.lattice_vectors)
- Assert.allclose(actual["cartesian_positions"], raw_structure.cartesian_positions)
- assert (actual["species"] == raw_structure.species).all()
+ Assert.allclose(actual["cell"], raw_structure.actual_cell)
+ Assert.allclose(actual["positions"], raw_structure.positions)
+ assert actual["elements"] == raw_structure.topology.elements
 
 
 def test_to_ase(raw_structure, Assert):
  structure = Structure(raw_structure).to_ase()
- Assert.allclose(structure.cell.array, raw_structure.cell.lattice_vectors)
- Assert.allclose(structure.positions, raw_structure.cartesian_positions)
- assert all(structure.symbols == "C6")
+ Assert.allclose(structure.cell.array, raw_structure.actual_cell)
+ Assert.allclose(structure.get_scaled_positions(), raw_structure.positions)
+ assert all(structure.symbols == "Sr2TiO4")
  assert all(structure.pbc)
 
 
+def test_tilted_unitcell(raw_structure, Assert):
+ cell = np.array([[4, 0, 0], [0, 4, 0], [2, 2, 6]])
+ inv_cell = np.linalg.inv(cell)
+ cartesian_positions = (
+ (0, 0, 0),
+ (4, 4, 4),
+ (2, 2, 2),
+ (2, 2, 0),
+ (2, 4, 2),
+ (4, 2, 2),
+ (2, 2, 4),
+ )
+ raw_structure.cell = raw.Cell(scale=1, lattice_vectors=cell)
+ raw_structure.positions = cartesian_positions @ inv_cell
+ structure = Structure(raw_structure).to_ase()
+ Assert.allclose(structure.positions, cartesian_positions)
+
+
 def test_plot(raw_structure):
  cm_init = patch.object(data.Viewer3d, "__init__", autospec=True, return_value=None)
  cm_cell = patch.object(data.Viewer3d, "show_cell")
@@ -51,14 +71,13 @@ def test_plot(raw_structure):
 def test_supercell(raw_structure, Assert):
  structure = Structure(raw_structure)
  number_atoms = len(structure)
- cell = raw_structure.cell.lattice_vectors
  # scale all dimensions by constant factor
  scale = 2
  supercell = structure.to_ase(supercell=scale)
  assert len(supercell) == number_atoms * scale ** 3
- Assert.allclose(supercell.cell.array, cell * scale)
+ Assert.allclose(supercell.cell.array, raw_structure.actual_cell * scale)
  # scale differently for each dimension
  scale = (2, 1, 3)
  supercell = structure.to_ase(supercell=scale)
  assert len(supercell) == number_atoms * np.prod(scale)
- Assert.allclose(supercell.cell.array, cell * scale)
+ Assert.allclose(supercell.cell.array, raw_structure.actual_cell * scale)

tests/data/test_topology.py

@@ -9,10 +9,13 @@
 
 @pytest.fixture
 def raw_topology():
- return raw.Topology(
+ topology = raw.Topology(
  number_ion_types=np.array((2, 1, 4)),
  ion_types=np.array(("Sr", "Ti", "O "), dtype="S"),
  )
+ topology.names = ["Sr_1", "Sr_2", "Ti_1", "O_1", "O_2", "O_3", "O_4"]
+ topology.elements = ["Sr", "Sr", "Ti", "O", "O", "O", "O"]
+ return topology
 
 
 def test_raw_topology(raw_topology):
@@ -31,6 +34,12 @@ def test_raw_topology(raw_topology):
  assert topology["*"] == Selection(indices=range(index[-1]))
 
 
+def test_atom_labels(raw_topology):
+ topology = Topology(raw_topology)
+ assert topology.names() == raw_topology.names
+ assert topology.elements() == raw_topology.elements
+
+
 def test_from_file(raw_topology, mock_file, check_read):
  with mock_file("topology", raw_topology) as mocks:
  check_read(Topology, mocks, raw_topology)

tests/data/test_trajectory.py

@@ -22,9 +22,8 @@ def raw_trajectory(raw_topology):
 
 def test_read_trajectory(raw_trajectory, Assert):
  trajectory = Trajectory(raw_trajectory).read()
- topology = Topology(raw_trajectory.topology)
- assert trajectory["names"] == topology.names()
- assert trajectory["elements"] == topology.elements()
+ assert trajectory["names"] == raw_trajectory.topology.names
+ assert trajectory["elements"] == raw_trajectory.topology.elements
  Assert.allclose(trajectory["positions"], raw_trajectory.positions)
  Assert.allclose(trajectory["lattice_vectors"], raw_trajectory.lattice_vectors)
 

tests/data/test_viewer3d.py

@@ -2,7 +2,7 @@
 from py4vasp.data import Structure, Viewer3d
 from py4vasp.data.viewer3d import _Arrow3d, _x_axis, _y_axis, _z_axis
 from py4vasp.exceptions import RefinementException
-from .test_structure import raw_structure
+from .test_structure import raw_structure, raw_topology
 import numpy as np
 import pytest
 import nglview
@@ -81,8 +81,8 @@ def _assert_arrow_message(message, arrow):
 
 
 def test_arrows(viewer3d, assert_arrow_message):
- number_atoms = len(viewer3d.raw_structure.cartesian_positions)
- positions = viewer3d.raw_structure.cartesian_positions
+ positions = viewer3d.raw_structure.positions @ viewer3d.raw_structure.actual_cell
+ number_atoms = len(positions)
  color = [0.1, 0.1, 0.8]
  arrows = create_arrows(viewer3d, number_atoms)
  messages = last_messages(viewer3d, number_atoms)
@@ -101,7 +101,7 @@ def test_arrows(viewer3d, assert_arrow_message):
 def test_supercell(raw_structure, assert_arrow_message):
  supercell = (1, 2, 3)
  viewer = make_viewer(raw_structure, supercell)
- number_atoms = len(raw_structure.cartesian_positions)
+ number_atoms = len(raw_structure.positions)
  create_arrows(viewer, number_atoms)
  assert count_messages(viewer) == np.prod(supercell) * number_atoms
 

tests/raw/test_file.py

@@ -358,17 +358,17 @@ def test_structure(tmpdir):
 
 def reference_structure():
  structure = raw.Structure(
+ topology=reference_topology(),
  cell=reference_cell(),
- cartesian_positions=np.linspace(np.zeros(3), np.ones(3), num_atoms),
- species=np.array(["C"] * num_atoms, dtype="S2"),
+ positions=np.linspace(np.zeros(3), np.ones(3), num_atoms),
  )
  return structure
 
 
 def write_structure(h5f, structure):
+ write_topology(h5f, structure.topology)
  write_cell(h5f, structure.cell)
- h5f["results/positions/cartesian_positions"] = structure.cartesian_positions
- h5f["results/positions/species"] = structure.species
+ h5f["results/positions/position_ions"] = structure.positions
 
 
 def check_structure(file, reference):