diff --git a/src/mattersim/datasets/utils/convertor.py b/src/mattersim/datasets/utils/convertor.py index ac05f93..186b61d 100644 --- a/src/mattersim/datasets/utils/convertor.py +++ b/src/mattersim/datasets/utils/convertor.py @@ -211,32 +211,6 @@ def convert( else: raise ValueError("structure type not supported") - if isinstance(atoms, Atoms): - pbc_ = np.array(atoms.pbc, dtype=int) - if np.all(pbc_ < 0.01) or not pbc: - min_x = np.min(atoms.positions[:, 0]) - min_y = np.min(atoms.positions[:, 1]) - min_z = np.min(atoms.positions[:, 2]) - max_x = np.max(atoms.positions[:, 0]) - max_y = np.max(atoms.positions[:, 1]) - max_z = np.max(atoms.positions[:, 2]) - x_len = max((max_x - min_x) * 10, 1000) - y_len = max((max_y - min_y) * 10, 1000) - z_len = max((max_z - min_z) * 10, 1000) - lattice_matrix = np.array( - [[x_len, 0.0, 0.0], [0.0, y_len, 0.0], [0.0, 0.0, z_len]], - dtype=float, - ) - pbc_ = np.array([1, 1, 1], dtype=int) - warnings.warn("No PBC detected, using a large supercell", UserWarning) - atoms.set_cell(lattice_matrix) - atoms.set_pbc(pbc_) - else: - if np.all(atoms.cell < 1e-5): - raise ValueError("Cell vectors are too small") - else: - raise ValueError("structure type not supported") - scaled_pos = atoms.get_scaled_positions() scaled_pos = np.mod(scaled_pos, 1) atoms.set_scaled_positions(scaled_pos)