qoro-divi 0.3.5__py3-none-any.whl → 0.4.0__py3-none-any.whl

divi/qprog/workflows/_graph_partitioning.py

@@ -4,8 +4,7 @@
 
 import heapq
 import string
-from collections.abc import Callable, Sequence, Set
-from concurrent.futures import ProcessPoolExecutor
+from collections.abc import Callable, Sequence
 from dataclasses import dataclass
 from functools import partial
 from typing import Literal
@@ -21,7 +20,7 @@ from pymetis import part_graph
 from sklearn.cluster import SpectralClustering
 
 from divi.backends import CircuitRunner
-from divi.qprog import QAOA, ProgramBatch, QuantumProgram
+from divi.qprog import QAOA, ProgramBatch
 from divi.qprog.algorithms._qaoa import (
     _SUPPORTED_INITIAL_STATES_LITERAL,
     GraphProblem,
@@ -41,6 +40,43 @@ _MAXIMUM_AVAILABLE_QUBITS = 30
 
 @dataclass(frozen=True, eq=True)
 class PartitioningConfig:
+    """Configuration for graph partitioning algorithms.
+
+    This class defines the parameters and constraints for partitioning large graphs
+    into smaller subgraphs for quantum algorithm execution. It supports multiple
+    partitioning algorithms and allows specification of size constraints.
+
+    Attributes:
+        max_n_nodes_per_cluster: Maximum number of nodes allowed in each cluster.
+            If None, no upper limit is enforced. Must be a positive integer.
+        minimum_n_clusters: Minimum number of clusters to create. If None, no
+            lower limit is enforced. Must be a positive integer.
+        partitioning_algorithm: Algorithm to use for partitioning. Options are:
+            - "spectral": Spectral partitioning using Fiedler vector (default)
+            - "metis": METIS graph partitioning library
+            - "kernighan_lin": Kernighan-Lin algorithm
+
+    Note:
+        At least one of `max_n_nodes_per_cluster` or `minimum_n_clusters` must be
+        specified. Both constraints cannot be None.
+
+    Examples:
+        >>> # Partition into clusters of at most 10 nodes
+        >>> config = PartitioningConfig(max_n_nodes_per_cluster=10)
+
+        >>> # Create at least 5 clusters using METIS
+        >>> config = PartitioningConfig(
+        ...     minimum_n_clusters=5,
+        ...     partitioning_algorithm="metis"
+        ... )
+
+        >>> # Both constraints: clusters of max 8 nodes, min 3 clusters
+        >>> config = PartitioningConfig(
+        ...     max_n_nodes_per_cluster=8,
+        ...     minimum_n_clusters=3
+        ... )
+    """
+
     max_n_nodes_per_cluster: int | None = None
     minimum_n_clusters: int | None = None
     partitioning_algorithm: Literal["spectral", "metis", "kernighan_lin"] = "spectral"
@@ -335,7 +371,7 @@ def _node_partition_graph(
 
 def linear_aggregation(
     curr_solution: Sequence[Literal[0] | Literal[1]],
-    subproblem_solution: Set[int],
+    subproblem_solution: set[int],
     subproblem_reverse_index_map: dict[int, int],
 ):
     """Linearly combines a subproblem's solution into the main solution vector.
@@ -365,7 +401,7 @@ def linear_aggregation(
 
 def dominance_aggregation(
     curr_solution: Sequence[Literal[0] | Literal[1]],
-    subproblem_solution: Set[int],
+    subproblem_solution: set[int],
     subproblem_reverse_index_map: dict[int, int],
 ):
     for node in subproblem_solution:
@@ -513,7 +549,7 @@ class GraphPartitioningQAOA(ProgramBatch):
         """
         super().aggregate_results()
 
-        if any(len(program.probs) == 0 for program in self.programs.values()):
+        if any(len(program.best_probs) == 0 for program in self.programs.values()):
             raise RuntimeError(
                 "Not all final probabilities computed yet. Please call `run()` first."
             )

divi/qprog/workflows/_qubo_partitioning.py

@@ -179,7 +179,7 @@ class QUBOPartitioningQAOA(ProgramBatch):
         """
         super().aggregate_results()
 
-        if any(len(program.probs) == 0 for program in self.programs.values()):
+        if any(len(program.best_probs) == 0 for program in self.programs.values()):
             raise RuntimeError(
                 "Not all final probabilities computed yet. Please call `run()` first."
             )

divi/qprog/workflows/_vqe_sweep.py

@@ -127,6 +127,13 @@ def _zmatrix_to_cartesian(z_matrix: list[_ZMatrixEntry]) -> np.ndarray:
     if n_atoms == 0:
         return coords
 
+    # Validate bond lengths are positive
+    for i, entry in enumerate(z_matrix[1:], start=1):
+        if entry.bond_length is not None and entry.bond_length <= 0:
+            raise ValueError(
+                f"Bond length for atom {i} must be positive, got {entry.bond_length}"
+            )
+
     # --- First atom at origin ---
     coords[0] = np.array([0.0, 0.0, 0.0])
 
@@ -251,12 +258,14 @@ def _kabsch_align(P_in: np.ndarray, Q_in: np.ndarray, reference_atoms_idx=slice(
     H = P_centered.T @ Q_centered
     U, _, Vt = np.linalg.svd(H)
 
-    # Reflection check
-    d = np.sign(np.linalg.det(Vt.T @ U.T))
-    D = np.diag([1] * (P.shape[1] - 1) + [d])
+    # Compute rotation matrix
+    R = Vt.T @ U.T
 
-    # Optimal rotation and translation
-    R = Vt.T @ D @ U.T
+    # Ensure proper rotation (det = +1) by handling reflections
+    if np.linalg.det(R) < 0:
+        # Flip the last column of Vt to ensure proper rotation
+        Vt[-1, :] *= -1
+        R = Vt.T @ U.T
     t = Qc - Pc @ R
 
     # Apply transformation
@@ -270,27 +279,28 @@ def _kabsch_align(P_in: np.ndarray, Q_in: np.ndarray, reference_atoms_idx=slice(
 @dataclass(frozen=True, eq=True)
 class MoleculeTransformer:
     """
-    base_molecule: qml.qchem.Molecule
-        The reference molecule used as a template for generating variants.
-    bond_modifiers: Sequence[float]
-        A list of values used to adjust bond lengths. The class will generate
-        **one new molecule for each modifier** in this list. The modification
-        mode is detected automatically:
+    A class for transforming molecular structures by modifying bond lengths.
+
+    This class generates variants of a base molecule by adjusting bond lengths
+    according to specified modifiers. The modification mode is detected automatically.
+
+    Attributes:
+        base_molecule (qml.qchem.Molecule): The reference molecule used as a template for generating variants.
+        bond_modifiers (Sequence[float]): A list of values used to adjust bond lengths. The class will generate
+            **one new molecule for each modifier** in this list. The modification
+            mode is detected automatically:
             - **Scale mode**: If all values are positive, they are used as scaling
             factors (e.g., 1.1 for a 10% increase).
             - **Delta mode**: If any value is zero or negative, all values are
             treated as additive changes to the bond length, in Ångstroms.
-    atom_connectivity: Sequence[tuple[int, int]] | None
-        A sequence of atom index pairs specifying the bonds in the molecule.
-        If not provided, a chain structure will be assumed
-        e.g.: `[(0, 1), (1, 2), (2, 3), ...]`.
-    bonds_to_transform: Sequence[tuple[int, int]] | None
-        A subset of `atom_connectivity` that specifies the bonds to modify.
-        If None, all bonds will be transformed.
-    alignment_atoms: Sequence[int] | None
-        Indices of atoms onto which to align the orientation of the resulting
-        variants of the molecule. Only useful for visualization and debuggin.
-        If None, no alignment is carried out.
+        atom_connectivity (Sequence[tuple[int, int]] | None): A sequence of atom index pairs specifying the bonds in the molecule.
+            If not provided, a chain structure will be assumed
+            e.g.: `[(0, 1), (1, 2), (2, 3), ...]`.
+        bonds_to_transform (Sequence[tuple[int, int]] | None): A subset of `atom_connectivity` that specifies the bonds to modify.
+            If None, all bonds will be transformed.
+        alignment_atoms (Sequence[int] | None): Indices of atoms onto which to align the orientation of the resulting
+            variants of the molecule. Only useful for visualization and debugging.
+            If None, no alignment is carried out.
     """
 
     base_molecule: qml.qchem.Molecule
@@ -431,7 +441,7 @@ class VQEHyperparameterSweep(ProgramBatch):
 
     def create_programs(self):
         """
-        Create VQE programs for all combinations of ansatze and molecule variants.
+        Create VQE programs for all combinations of ansätze and molecule variants.
 
         Generates molecule variants using the configured MoleculeTransformer, then
         creates a VQE program for each (ansatz, molecule_variant) pair.
@@ -471,10 +481,10 @@ class VQEHyperparameterSweep(ProgramBatch):
         """
         super().aggregate_results()
 
-        all_energies = {key: prog.losses[-1] for key, prog in self.programs.items()}
+        all_energies = {key: prog.best_loss for key, prog in self.programs.items()}
 
-        smallest_key = min(all_energies, key=lambda k: min(all_energies[k].values()))
-        smallest_value = min(all_energies[smallest_key].values())
+        smallest_key = min(all_energies, key=lambda k: all_energies[k])
+        smallest_value = all_energies[smallest_key]
 
         return smallest_key, smallest_value
 
@@ -504,18 +514,17 @@ class VQEHyperparameterSweep(ProgramBatch):
             # Plot each ansatz's results as a separate series for clarity
             for ansatz in unique_ansatze:
                 modifiers = []
-                min_energies = []
+                energies = []
                 for modifier in self.molecule_transformer.bond_modifiers:
                     program_key = (ansatz.name, modifier)
                     if program_key in self._programs:
                         modifiers.append(modifier)
-                        curr_energies = self._programs[program_key].losses[-1]
-                        min_energies.append(min(curr_energies.values()))
+                        energies.append(self._programs[program_key].best_loss)
 
                 # Use the new .name property for the label and the color_map
                 plt.scatter(
                     modifiers,
-                    min_energies,
+                    energies,
                     color=color_map[ansatz],
                     label=ansatz.name,
                 )
@@ -524,9 +533,7 @@ class VQEHyperparameterSweep(ProgramBatch):
             for ansatz in unique_ansatze:
                 energies = []
                 for modifier in self.molecule_transformer.bond_modifiers:
-                    energies.append(
-                        min(self._programs[(ansatz.name, modifier)].losses[-1].values())
-                    )
+                    energies.append(self._programs[(ansatz.name, modifier)].best_loss)
 
                 plt.plot(
                     self.molecule_transformer.bond_modifiers,

divi/reporting/_reporter.py

@@ -13,16 +13,13 @@ class ProgressReporter(ABC):
     """An abstract base class for reporting progress of a quantum program."""
 
     @abstractmethod
-    def update(self, **kwargs):
+    def update(self, **kwargs) -> None:
         """Provides a progress update."""
         pass
 
     @abstractmethod
-    def info(self, message: str, **kwargs):
-        """
-        Provides a simple informational message.
-        No changes to progress or state.
-        """
+    def info(self, message: str, **kwargs) -> None:
+        """Provides a simple informational message."""
         pass
 
 

divi/utils.py

@@ -10,6 +10,71 @@ import pennylane as qml
 import scipy.sparse as sps
 
 
+def hamiltonian_to_pauli_string(hamiltonian: qml.Hamiltonian, n_qubits: int) -> str:
+    """
+    Convert a QNode Hamiltonian to a semicolon-separated string of Pauli operators.
+
+    Each term in the Hamiltonian is represented as a string of Pauli letters ('I', 'X', 'Y', 'Z'),
+    one per qubit. Multiple terms are separated by semicolons.
+
+    Args:
+        hamiltonian (qml.Hamiltonian): The Pennylane Hamiltonian object to convert.
+        n_qubits (int): Number of qubits to represent in the string.
+
+    Returns:
+        str: The Hamiltonian as a semicolon-separated string of Pauli operators.
+
+    Raises:
+        ValueError: If an unknown Pauli operator is encountered or wire index is out of range.
+    """
+    pauli_letters = {"PauliX": "X", "PauliY": "Y", "PauliZ": "Z"}
+    identity_row = np.full(n_qubits, "I", dtype="<U1")
+
+    terms = []
+    for term in hamiltonian.operands:
+        op = term.base if isinstance(term, qml.ops.SProd) else term
+        ops = op.operands if isinstance(op, qml.ops.Prod) else [op]
+
+        paulis = identity_row.copy()
+        for p in ops:
+            # Better fallback logic with validation
+            if p.name in pauli_letters:
+                pauli = pauli_letters[p.name]
+            elif p.name.startswith("Pauli") and len(p.name) > 5:
+                pauli = p.name[5:]  # Only if safe to slice
+            else:
+                raise ValueError(
+                    f"Unknown Pauli operator: {p.name}. "
+                    "Expected 'PauliX', 'PauliY', 'PauliZ', or a name starting with 'Pauli'."
+                )
+
+            # Bounds checking for wire indices
+            if not p.wires:
+                raise ValueError(f"Pauli operator {p.name} has no wires")
+
+            wire = int(p.wires[0])
+            if wire < 0 or wire >= n_qubits:
+                raise ValueError(
+                    f"Wire index {wire} out of range for {n_qubits} qubits. "
+                    f"Valid range: [0, {n_qubits - 1}]"
+                )
+
+            paulis[wire] = pauli
+        terms.append("".join(paulis))
+
+    return ";".join(terms)
+
+
+def reverse_dict_endianness(
+    probs_dict: dict[str, dict[str, float]],
+) -> dict[str, dict[str, float]]:
+    """Reverse endianness of all bitstrings in a dictionary of probability distributions."""
+    return {
+        tag: {bitstring[::-1]: prob for bitstring, prob in probs.items()}
+        for tag, probs in probs_dict.items()
+    }
+
+
 def _is_sanitized(
     qubo_matrix: np.ndarray | sps.spmatrix,
 ) -> np.ndarray | sps.spmatrix:

{qoro_divi-0.3.5.dist-info → qoro_divi-0.4.0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: qoro-divi
-Version: 0.3.5
+Version: 0.4.0
 Summary: A Python library to automate generating, parallelizing, and executing quantum programs.
 Author: Ahmed Darwish
 Author-email: ahmed@qoroquantum.de
@@ -63,3 +63,17 @@ pip install qoro-divi
 - Full documentation is available at: <https://docs.qoroquantum.net/divi>
 - Tutorials can be found in the `tutorials` folder.
 
+## 🧪 Testing
+
+To run the test suite:
+
+```bash
+# Run all tests
+pytest
+
+# Run only API tests (requires API token)
+pytest --run-api-tests
+```
+
+**Note:** Some tests require a Qoro API token to test the cloud REST API. Set the `QORO_API_KEY` environment variable or use the `--api-token` option. For local development, you can create a `.env`.
+

{qoro_divi-0.3.5.dist-info → qoro_divi-0.4.0.dist-info}/RECORD

@@ -1,19 +1,19 @@
 divi/__init__.py,sha256=SyBWflbDS6qGEtHg-AfzD1TRNgfXoW2H5qTYGJ-W3XQ,167
-divi/backends/__init__.py,sha256=1S3EJH5XXou2s7EnZowhfI4b3u3zLUG05x7etj4W-IM,264
-divi/backends/_circuit_runner.py,sha256=RlVEPQtn_Oyb2jIhz3y4HwNb7d1bDpgKUx8ZliS2POk,1387
-divi/backends/_parallel_simulator.py,sha256=PMu2fsdXw9y_OwJBa5xWrnlfjhb4m7DZ_x4N1yZvVbE,13195
-divi/backends/_qoro_service.py,sha256=nL69tjPtXubA1-ElEyO77pv-2p32kH9tjOXGB-7GVj4,17795
-divi/backends/_qpu_system.py,sha256=teVeG18ukyzMFgbPSr4BLx4MJUHVK382RqZMOy2voFk,374
+divi/backends/__init__.py,sha256=xi1thgxkqNVIbKO1ZOkn1qewlO8iV8dYijUPIn1WxzU,275
+divi/backends/_circuit_runner.py,sha256=IDObfDWvFMSXi0JODul1x6Fg9MwTEOGGLYdGiE6KCDg,1988
+divi/backends/_parallel_simulator.py,sha256=J2EfRUl8VlmUrxPYbE3HdCMN-xlS5vZnWePldEapMH0,13517
+divi/backends/_qoro_service.py,sha256=R31waE67ZmyTNuVPa2XDyisouIPqLtjjEfD9QVlZmTA,24313
+divi/backends/_qpu_system.py,sha256=Qrn7lp4NsN5rP7AEpo9MCGv7ndDAuQHvbHB1KD-Upgo,2863
 divi/circuits/__init__.py,sha256=Wl4BF0_TwG1Ol4oaftCD5lpkgS9us9EW7F4hu6r_eXM,151
-divi/circuits/_core.py,sha256=fBXRspBDCXB0M1PgHwibMDGTdRR441jp73lwh1_NvkQ,8393
-divi/circuits/qasm.py,sha256=iq2hLjx9KBqgG_wKb7CRfNSXTOHZttD4tgBBp-pUnQQ,8161
+divi/circuits/_core.py,sha256=DzD-0F9YmT7Qdj6lzwm6X41nnmZU_TDfr06Y1Od7KZI,9286
+divi/circuits/qasm.py,sha256=6FDcNNdXGfYVGK64YTt22r2Jqz6c_TzNBC0NRjFs34g,8116
 divi/circuits/qem.py,sha256=o6rMPUcxLuCBitBb8-QcxveUiKZVsP3HMamxyVFLi6M,6805
 divi/extern/cirq/__init__.py,sha256=6NjP3TlQn_oNkg8VrKvEIoYQxB5Bx0mLLFOT3SXReTc,371
 divi/extern/cirq/_lexer.py,sha256=x5UArrnN_JEyiq7E02ikq0wdmqZ2vEQ3_FADL1LIhQI,3187
 divi/extern/cirq/_parser.py,sha256=z_bSn4m03-sfRlN8eL99Mo4LnjY-zmR-Xt6UrjzstZc,29279
 divi/extern/cirq/_qasm_export.py,sha256=8C5xLYvIIkQTWWAAYo7ZjwtQjvYXNSflbf5UyUx6YUE,1024
 divi/extern/cirq/_qasm_import.py,sha256=HbehrgfLl3iDdRyWr4o26Bek3ZpN-_dvNVSexl5-aVE,969
-divi/extern/cirq/_validator.py,sha256=GVCeoi3IGUCPcqmg6E7lPtD52h-63_0AH4-MToajL4o,20509
+divi/extern/cirq/_validator.py,sha256=od1vilsqn0T8wYAU1u1Rr5pZfjyaqHlIMwD_NWzUU4Y,20875
 divi/extern/cirq/exception.py,sha256=w1w2vSubOGMRmyKBFqXejxfeIAzkPZ6V7gSrDX_ap4A,765
 divi/extern/scipy/_cobyla.py,sha256=cnCf5AsOM8JWIMiujuUbWMNOgmUr3ZET9y04hUyumHs,10937
 divi/extern/scipy/pyprima/LICENCE.txt,sha256=mXN5ssG_U6OR0v0yldznW_PJTtKNZIgu3jDRtRjLDdY,1533
@@ -43,27 +43,28 @@ divi/extern/scipy/pyprima/common/present.py,sha256=caedmqSB5ggGXNfky0A6v6FAdyaEG
 divi/extern/scipy/pyprima/common/ratio.py,sha256=taadehpW0c3ULUggH5frIMpvTom53dsEhvFaXrIKvOI,1833
 divi/extern/scipy/pyprima/common/redrho.py,sha256=J6rJILcOoCeo942LUAXxpUvKLarUGNCGdC-zcmIlVHE,1264
 divi/extern/scipy/pyprima/common/selectx.py,sha256=mXVS2L6AuTmbOhpp1KlXwOBR54ttnbjwagYfnXhezJY,14713
-divi/qprog/__init__.py,sha256=3X7MK7PjXI-rCZQ9OYq314w14npmasCNSBECq23DW7U,622
+divi/qprog/__init__.py,sha256=AkyI0JDBK4REYS_Z0op2sM81nFW6HEmqWJtfg6ARMJw,693
 divi/qprog/algorithms/__init__.py,sha256=KLGD3zRk3z4nJQDqBjejTGgJ5m0n02jyBVHLJihMMws,355
-divi/qprog/algorithms/_ansatze.py,sha256=CGW6bh6BQreAhcWbKgPX2MMTTTytHO51gizZh9tRFZ4,11199
-divi/qprog/algorithms/_qaoa.py,sha256=5mbsY4enLRAemVuUaw5iGmVI4_YBKdI7ITkV5dAultg,16608
-divi/qprog/algorithms/_vqe.py,sha256=iP0rKbnQys0mIGn7lcFDLVr9tdYVbfs6Wt6vUdsAuLY,8121
-divi/qprog/batch.py,sha256=SO1jxySGAddqzoTYX-Zq_f6HWoEf67wJ70fA3UDWxRw,17011
+divi/qprog/algorithms/_ansatze.py,sha256=bc-8AtJhaM45iwA5LoTup2mxlecHlIgjia6gT5c5W6E,11422
+divi/qprog/algorithms/_qaoa.py,sha256=uNqNxTyMvIyKRJ6uABiKq9H6g_FPN7Wxtn-LeoaxehU,20080
+divi/qprog/algorithms/_vqe.py,sha256=_xbuhCI8BPwiULhH6SKSfz1noI1Z63u9WZC7ivNcCAI,12197
+divi/qprog/batch.py,sha256=1EDkM4NFr_wjxjpdFNJpBufpylG6Bcg-9v_TaPR2vgQ,18605
 divi/qprog/exceptions.py,sha256=2VvUf8qgNBw60Q4wyt_2nbE4JHHMmZiT2JaGmWChp2o,231
-divi/qprog/optimizers.py,sha256=GWaO07PylyLtI-oYXgJmqYUzVzeXHVSqdVFCTiGeNTU,13402
-divi/qprog/quantum_program.py,sha256=c8bEZvtcmQMlrILl5j9PkyvUUb_aO1M_Zwv30NfH1cU,26858
+divi/qprog/optimizers.py,sha256=xw3KIIwWEGYSC_RnXCBARWvkHuzmKDmUt1wuRhrrIqg,17123
+divi/qprog/quantum_program.py,sha256=Bvq_CWWc8gea9i4aQ36jw8rSDKR3jNgHnUqErSMfeDs,8767
+divi/qprog/variational_quantum_algorithm.py,sha256=kohRUBKyrto04vJedR9uZC766Vcl6g9lSvtkI541a6Y,29433
 divi/qprog/workflows/__init__.py,sha256=_GAFsZsgj9p61E1xUXasa1aspwcOWp4s8i6hA6mQ9eg,320
-divi/qprog/workflows/_graph_partitioning.py,sha256=EpDsU0WG4dXKaCqox96LxxupI5lts4TeLgehTg8cUno,22702
-divi/qprog/workflows/_qubo_partitioning.py,sha256=HDFOlQhDH_ax_CV0FtgcoUtCErnDE_Xfv0RVL6O8_WI,8243
-divi/qprog/workflows/_vqe_sweep.py,sha256=V8CpLEXmOqiMM2MXveTOWKIHbdP5fzJJOVzZ0Nmvxzg,18808
+divi/qprog/workflows/_graph_partitioning.py,sha256=QvyxN50I1R3SkCMzZpjpdoXfDSC8eskY8tancRmTUF8,24217
+divi/qprog/workflows/_qubo_partitioning.py,sha256=6_z095R6kFtuL8bHVQMCM7S8h4tTOQOqpthsqFzkaoQ,8248
+divi/qprog/workflows/_vqe_sweep.py,sha256=l0dndM7jl9WUAZxF6sAd6Gnx37-vkBCNKpgZI07LR3s,19291
 divi/reporting/__init__.py,sha256=gaBUZrhNxR53VHojZxfjvQRDl-eDHo901vLE8I95kIw,290
 divi/reporting/_pbar.py,sha256=I5UcriPLMKdTf_wusFCbxVH4MlA1Etui2GcYxRPC9Is,3686
 divi/reporting/_qlogger.py,sha256=moFF9k_KECdhEmbsUTZHFXwVh30CuRCcChil_LBQUXM,5000
-divi/reporting/_reporter.py,sha256=sMOpDPeTSlFh-soX4BseQkW5XiqgIjcqNgZHPH1SccI,2746
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