qadence 1.6.3__tar.gz → 1.7.0__tar.gz

{qadence-1.6.3 → qadence-1.7.0}/PKG-INFO

@@ -1,8 +1,8 @@
 Metadata-Version: 2.3
 Name: qadence
-Version: 1.6.3
+Version: 1.7.0
 Summary: Pasqal interface for circuit-based quantum computing SDKs
-Author-email: Aleksander Wennersteen <aleksander.wennersteen@pasqal.com>, Gert-Jan Both <gert-jan.both@pasqal.com>, Niklas Heim <niklas.heim@pasqal.com>, Mario Dagrada <mario.dagrada@pasqal.com>, Vincent Elfving <vincent.elfving@pasqal.com>, Dominik Seitz <dominik.seitz@pasqal.com>, Roland Guichard <roland.guichard@pasqal.com>, "Joao P. Moutinho" <joao.moutinho@pasqal.com>, Vytautas Abramavicius <vytautas.abramavicius@pasqal.com>, Gergana Velikova <gergana.velikova@pasqal.com>, Eduardo Maschio <eduardo.maschio@pasqal.com>
+Author-email: Aleksander Wennersteen <aleksander.wennersteen@pasqal.com>, Gert-Jan Both <gert-jan.both@pasqal.com>, Niklas Heim <niklas.heim@pasqal.com>, Mario Dagrada <mario.dagrada@pasqal.com>, Vincent Elfving <vincent.elfving@pasqal.com>, Dominik Seitz <dominik.seitz@pasqal.com>, Roland Guichard <roland.guichard@pasqal.com>, "Joao P. Moutinho" <joao.moutinho@pasqal.com>, Vytautas Abramavicius <vytautas.abramavicius@pasqal.com>, Gergana Velikova <gergana.velikova@pasqal.com>, Eduardo Maschio <eduardo.maschio@pasqal.com>, Smit Chaudhary <smit.chaudhary@pasqal.com>
 License: Apache 2.0
 License-File: LICENSE
 Classifier: License :: OSI Approved :: Apache Software License

{qadence-1.6.3 → qadence-1.7.0}/mkdocs.yml

@@ -41,6 +41,7 @@ nav:
     - Variational quantum algorithms:
       - tutorials/qml/index.md
       - Training tools: tutorials/qml/ml_tools.md
+      - Configuring a QNN: tutorials/qml/config_qnn.md
       - Quantum circuit learning: tutorials/qml/qcl.md
       - Solving MaxCut with QAOA: tutorials/qml/qaoa.md
       - Solving a 1D ODE: tutorials/qml/dqc_1d.md

{qadence-1.6.3 → qadence-1.7.0}/pyproject.toml

@@ -14,15 +14,16 @@ authors = [
     { name = "Vincent Elfving", email = "vincent.elfving@pasqal.com" },
     { name = "Dominik Seitz", email = "dominik.seitz@pasqal.com" },
     { name = "Roland Guichard", email = "roland.guichard@pasqal.com" },
-    { name = "Joao P. Moutinho", email = "joao.moutinho@pasqal.com"},
+    { name = "Joao P. Moutinho", email = "joao.moutinho@pasqal.com" },
     { name = "Vytautas Abramavicius", email = "vytautas.abramavicius@pasqal.com" },
     { name = "Gergana Velikova", email = "gergana.velikova@pasqal.com" },
     { name = "Eduardo Maschio", email = "eduardo.maschio@pasqal.com" },
+    { name = "Smit Chaudhary", email = "smit.chaudhary@pasqal.com" },
 ]
 requires-python = ">=3.9"
-license = {text = "Apache 2.0"}
-version = "1.6.3"
-classifiers=[
+license = { text = "Apache 2.0" }
+version = "1.7.0"
+classifiers = [
     "License :: OSI Approved :: Apache Software License",
     "Programming Language :: Python",
     "Programming Language :: Python :: 3",
@@ -55,13 +56,17 @@ allow-direct-references = true
 allow-ambiguous-features = true
 
 [project.optional-dependencies]
-pulser = ["pulser-core==0.18.1", "pulser-simulation==0.18.1","pasqal-cloud==0.10.1"]
+pulser = [
+    "pulser-core==0.18.1",
+    "pulser-simulation==0.18.1",
+    "pasqal-cloud==0.10.1",
+]
 braket = ["amazon-braket-sdk<1.71.2"]
 visualization = [
-  "graphviz",
-  # FIXME: will be needed once we support latex labels
-  # "latex2svg @ git+https://github.com/Moonbase59/latex2svg.git#egg=latex2svg",
-  # "scour",
+    "graphviz",
+    # FIXME: will be needed once we support latex labels
+    # "latex2svg @ git+https://github.com/Moonbase59/latex2svg.git#egg=latex2svg",
+    # "scour",
 ]
 horqrux = [
     "horqrux==0.6.0",
@@ -70,35 +75,30 @@ horqrux = [
     "optax",
     "jaxopt",
     "einops",
-    "sympy2jax"]
+    "sympy2jax",
+]
 protocols = ["qadence-protocols"]
 libs = ["qadence-libs"]
 dlprof = ["nvidia-pyindex", "nvidia-dlprof[pytorch]"]
-all = [
-  "pulser",
-  "braket",
-  "visualization",
-  "protocols",
-  "libs",
-]
+all = ["pulser", "braket", "visualization", "protocols", "libs"]
 
 [tool.hatch.envs.default]
 dependencies = [
-  "flaky",
-  "hypothesis",
-  "pytest",
-  "pytest-cov",
-  "pytest-mypy",
-  "pytest-xdist",
-  "types-PyYAML",
-  "ipykernel",
-  "pre-commit",
-  "black",
-  "isort",
-  "ruff",
-  "pydocstringformatter",
+    "flaky",
+    "hypothesis",
+    "pytest",
+    "pytest-cov",
+    "pytest-mypy",
+    "pytest-xdist",
+    "types-PyYAML",
+    "ipykernel",
+    "pre-commit",
+    "black",
+    "isort",
+    "ruff",
+    "pydocstringformatter",
 ]
-features = ["pulser", "braket","visualization", "horqrux"]
+features = ["pulser", "braket", "visualization", "horqrux"]
 
 [tool.hatch.envs.default.scripts]
 test = "pytest -n auto --cov-report lcov --cov-config=pyproject.toml --cov=qadence --cov=tests --ignore=./tests/test_examples.py {args}"
@@ -108,34 +108,32 @@ test-docs = "mkdocs build --clean --strict"
 test-all = "pytest -n auto {args}  && mkdocs build --clean --strict"
 
 [tool.pytest.ini_options]
-markers = [
-  "slow: marks tests as slow (deselect with '-m \"not slow\"')",
-]
+markers = ["slow: marks tests as slow (deselect with '-m \"not slow\"')"]
 testpaths = ["tests"]
 addopts = """-vvv"""
 xfail_strict = true
 filterwarnings = [
-  "ignore:Call to deprecated create function FieldDescriptor",
-  "ignore:Call to deprecated create function Descriptor",
-  "ignore:Call to deprecated create function EnumDescriptor",
-  "ignore:Call to deprecated create function EnumValueDescriptor",
-  "ignore:Call to deprecated create function FileDescriptor",
-  "ignore:Call to deprecated create function OneofDescriptor",
-  "ignore:distutils Version classes are deprecated.",
-  "ignore::DeprecationWarning"
+    "ignore:Call to deprecated create function FieldDescriptor",
+    "ignore:Call to deprecated create function Descriptor",
+    "ignore:Call to deprecated create function EnumDescriptor",
+    "ignore:Call to deprecated create function EnumValueDescriptor",
+    "ignore:Call to deprecated create function FileDescriptor",
+    "ignore:Call to deprecated create function OneofDescriptor",
+    "ignore:distutils Version classes are deprecated.",
+    "ignore::DeprecationWarning",
 ]
 
 
 [tool.hatch.envs.docs]
 dependencies = [
-  "mkdocs",
-  "mkdocs-material",
-  "mkdocstrings",
-  "mkdocstrings-python",
-  "mkdocs-section-index",
-  "mkdocs-exclude",
-  "markdown-exec",
-  "mike",
+    "mkdocs",
+    "mkdocs-material",
+    "mkdocstrings",
+    "mkdocstrings-python",
+    "mkdocs-section-index",
+    "mkdocs-exclude",
+    "markdown-exec",
+    "mike",
 ]
 features = ["pulser", "braket", "horqrux", "visualization"]
 
@@ -151,12 +149,12 @@ features = ["all"]
 
 [tool.hatch.build.targets.sdist]
 exclude = [
-  "/.gitignore",
-  "/.gitlab-ci-yml",
-  "/.pre-commit-config.yml",
-  "/tests",
-  "/docs",
-  "/examples",
+    "/.gitignore",
+    "/.gitlab-ci-yml",
+    "/.pre-commit-config.yml",
+    "/tests",
+    "/docs",
+    "/examples",
 ]
 
 [tool.hatch.build.targets.wheel]
@@ -167,15 +165,11 @@ branch = true
 parallel = true
 
 [tool.coverage.report]
-exclude_lines = [
-  "no cov",
-  "if __name__ == .__main__.:",
-  "if TYPE_CHECKING:",
-]
+exclude_lines = ["no cov", "if __name__ == .__main__.:", "if TYPE_CHECKING:"]
 
 [tool.ruff]
 select = ["E", "F", "I", "Q"]
-extend-ignore = ["F841","F403"]
+extend-ignore = ["F841", "F403"]
 line-length = 100
 
 [tool.ruff.isort]
@@ -183,8 +177,12 @@ required-imports = ["from __future__ import annotations"]
 
 [tool.ruff.per-file-ignores]
 "__init__.py" = ["F401", "E402"]
-"qadence/operations/primitive.py" = ["E742"]  # Avoid ambiguous class name warning for identity.
-"qadence/backends/horqrux/convert_ops.py" = ["E741"]  # Avoid ambiguous class name warning for 0.
+"qadence/operations/primitive.py" = [
+    "E742",
+] # Avoid ambiguous class name warning for identity.
+"qadence/backends/horqrux/convert_ops.py" = [
+    "E741",
+] # Avoid ambiguous class name warning for 0.
 "examples/*" = ["E402"] # Allow torch seed to be set before qadence imports
 
 [tool.ruff.mccabe]

{qadence-1.6.3 → qadence-1.7.0}/qadence/__init__.py

@@ -49,7 +49,7 @@ from .exceptions import *
 from .execution import *
 from .measurements import *
 from .ml_tools import *
-from .models import *
+from .model import *
 from .noise import *
 from .operations import *
 from .overlap import *
@@ -82,7 +82,7 @@ list_of_submodules = [
     ".execution",
     ".measurements",
     ".ml_tools",
-    ".models",
+    ".model",
     ".operations",
     ".overlap",
     ".parameters",

{qadence-1.6.3 → qadence-1.7.0}/qadence/backends/pyqtorch/convert_ops.py

@@ -253,7 +253,8 @@ class PyQHamiltonianEvolution(Module):
         """Approximate jacobian of the evolved operator with respect to time evolution."""
         return finitediff(
             lambda t: self._unitary(time_evolution=t, hamiltonian=self._hamiltonian(self, values)),
-            values[self.param_names[0]],
+            values[self.param_names[0]].reshape(-1, 1),
+            (0,),
         )
 
     def jacobian_generator(self, values: dict[str, Tensor]) -> Tensor:
@@ -280,7 +281,8 @@ class PyQHamiltonianEvolution(Module):
             lambda v: self._unitary(
                 time_evolution=self._time_evolution(values), hamiltonian=_generator(v)
             ),
-            values[self.param_names[1]],
+            values[self.param_names[1]].reshape(-1, 1),
+            (0,),
         )
 
     def dagger(self, values: dict[str, Tensor]) -> Tensor:

{qadence-1.6.3 → qadence-1.7.0}/qadence/backends/utils.py

@@ -20,8 +20,8 @@ from torch import (
     rand,
 )
 
-from qadence.types import ParamDictType
-from qadence.utils import Endianness, int_to_basis, is_qadence_shape
+from qadence.types import Endianness, ParamDictType
+from qadence.utils import int_to_basis, is_qadence_shape
 
 FINITE_DIFF_EPS = 1e-06
 # Dict of NumPy dtype -> torch dtype (when the correspondence exists)
@@ -152,8 +152,49 @@ def infer_batchsize(param_values: ParamDictType = None) -> int:
 # native 'jacobian' methods.
 
 
-def finitediff(f: Callable, x: Tensor, eps: float = FINITE_DIFF_EPS) -> Tensor:
-    return (f(x + eps) - f(x - eps)) / (2 * eps)  # type: ignore
+def finitediff(
+    f: Callable,
+    x: Tensor,
+    derivative_indices: tuple[int, ...],
+    eps: float = None,
+) -> Tensor:
+    """
+    Compute the finite difference of a function at a point.
+
+    Args:
+        f: The function to differentiate.
+        x: Input of size `(batch_size, input_size)`.
+        derivative_indices: Which *input* to differentiate (i.e. which variable x[:,i])
+        eps: finite difference spacing (uses `torch.finfo(x.dtype).eps ** (1 / (2 + order))`
+            as default)
+
+    Returns:
+        (Tensor): The finite difference of the function at the point `x`.
+    """
+
+    if eps is None:
+        order = len(derivative_indices)
+        eps = torch.finfo(x.dtype).eps ** (1 / (2 + order))
+
+    # compute derivative direction vector(s)
+    eps = torch.as_tensor(eps, dtype=x.dtype)
+    _eps = 1 / eps  # type: ignore[operator]
+    ev = torch.zeros_like(x)
+    i = derivative_indices[0]
+    ev[:, i] += eps
+
+    # recursive finite differencing for higher order than 3 / mixed derivatives
+    if len(derivative_indices) > 3 or len(set(derivative_indices)) > 1:
+        di = derivative_indices[1:]
+        return (finitediff(f, x + ev, di) - finitediff(f, x - ev, di)) * _eps / 2
+    elif len(derivative_indices) == 3:
+        return (f(x + 2 * ev) - 2 * f(x + ev) + 2 * f(x - ev) - f(x - 2 * ev)) * _eps**3 / 2
+    elif len(derivative_indices) == 2:
+        return (f(x + ev) + f(x - ev) - 2 * f(x)) * _eps**2
+    elif len(derivative_indices) == 1:
+        return (f(x + ev) - f(x - ev)) * _eps / 2
+    else:
+        raise ValueError("If you see this error there is a bug in the `finitediff` function.")
 
 
 def finitediff_sampling(

{qadence-1.6.3 → qadence-1.7.0}/qadence/blocks/matrix.py

@@ -27,7 +27,7 @@ class MatrixBlock(PrimitiveBlock):
     from qadence.circuit import QuantumCircuit
     from qadence.types import BackendName, DiffMode
     from qadence.blocks.matrix import MatrixBlock
-    from qadence.models import QuantumModel
+    from qadence.model import QuantumModel
     from qadence.operations import X, Z
     from qadence.states import random_state
 

{qadence-1.6.3 → qadence-1.7.0}/qadence/blocks/primitive.py

@@ -27,7 +27,7 @@ class PrimitiveBlock(AbstractBlock):
     Primitive blocks represent elementary unitary operations.
 
     Examples are single/multi-qubit gates or Hamiltonian evolution.
-    See [`qadence.operations`](/qadence/operations.md) for a full list of
+    See [`qadence.operations`](operations.md) for a full list of
     primitive blocks.
     """
 

{qadence-1.6.3 → qadence-1.7.0}/qadence/constructors/__init__.py

@@ -14,6 +14,7 @@ from .daqc import daqc_transform
 from .hamiltonians import (
     hamiltonian_factory,
     ising_hamiltonian,
+    ObservableConfig,
     total_magnetization,
     zz_hamiltonian,
 )
@@ -31,6 +32,7 @@ __all__ = [
     "identity_initialized_ansatz",
     "hamiltonian_factory",
     "ising_hamiltonian",
+    "ObservableConfig",
     "total_magnetization",
     "zz_hamiltonian",
     "qft",

{qadence-1.6.3 → qadence-1.7.0}/qadence/constructors/hamiltonians.py

@@ -1,15 +1,17 @@
 from __future__ import annotations
 
+from dataclasses import dataclass
 from logging import getLogger
 from typing import Callable, List, Type, Union
 
 import numpy as np
 from torch import Tensor, double, ones, rand
+from typing_extensions import Any
 
 from qadence.blocks import AbstractBlock, add, block_is_qubit_hamiltonian
 from qadence.operations import N, X, Y, Z
 from qadence.register import Register
-from qadence.types import Interaction, TArray
+from qadence.types import Interaction, ObservableTransform, TArray, TParameter
 
 logger = getLogger(__name__)
 
@@ -229,3 +231,38 @@ def ising_hamiltonian(
     zz_ham = zz_hamiltonian(n_qubits, z_terms=z_terms, zz_terms=zz_terms)
     x_ham = hamiltonian_factory(n_qubits, detuning=X, detuning_strength=x_terms)
     return zz_ham + x_ham
+
+
+def is_numeric(x: Any) -> bool:
+    return type(x) in (int, float, complex, np.int64, np.float64)
+
+
+@dataclass
+class ObservableConfig:
+    detuning: TDetuning
+    """
+    Single qubit detuning of the observable Hamiltonian.
+
+    Accepts single-qubit operator N, X, Y, or Z.
+    """
+    scale: TParameter = 1.0
+    """The scale by which to multiply the output of the observable."""
+    shift: TParameter = 0.0
+    """The shift to add to the output of the observable."""
+    transformation_type: ObservableTransform = ObservableTransform.NONE  # type: ignore[assignment]
+    """The type of transformation."""
+    trainable_transform: bool | None = None
+    """
+    Whether to have a trainable transformation on the output of the observable.
+
+    If None, the scale and shift are numbers.
+    If True, the scale and shift are VariationalParameter.
+    If False, the scale and shift are FeatureParameter.
+    """
+
+    def __post_init__(self) -> None:
+        if is_numeric(self.scale) and is_numeric(self.shift):
+            assert (
+                self.trainable_transform is None
+            ), f"If scale and shift are numbers, trainable_transform must be None. \
+            But got: {self.trainable_transform}"

{qadence-1.6.3 → qadence-1.7.0}/qadence/draw/utils.py

@@ -23,7 +23,7 @@ from qadence.blocks import (
 )
 from qadence.blocks.analog import ConstantAnalogRotation, InteractionBlock
 from qadence.circuit import QuantumCircuit
-from qadence.models import QuantumModel
+from qadence.model import QuantumModel
 from qadence.operations import RX, RY, RZ, SWAP, HamEvo, I
 from qadence.transpile.block import fill_identities
 from qadence.utils import format_parameter

{qadence-1.6.3 → qadence-1.7.0}/qadence/ml_tools/__init__.py

@@ -1,7 +1,9 @@
 from __future__ import annotations
 
-from .config import TrainConfig
+from .config import AnsatzConfig, FeatureMapConfig, TrainConfig
+from .constructors import create_ansatz, create_fm_blocks, observable_from_config
 from .data import DictDataLoader, InfiniteTensorDataset, to_dataloader
+from .models import QNN
 from .optimize_step import optimize_step as default_optimize_step
 from .parameters import get_parameters, num_parameters, set_parameters
 from .printing import print_metrics, write_tensorboard
@@ -12,10 +14,16 @@ from .train_no_grad import train as train_gradient_free
 
 # Modules to be automatically added to the qadence namespace
 __all__ = [
-    "TrainConfig",
+    "AnsatzConfig",
+    "create_ansatz",
+    "create_fm_blocks",
     "DictDataLoader",
+    "FeatureMapConfig",
+    "load_checkpoint",
+    "observable_from_config",
+    "QNN",
+    "TrainConfig",
     "train_with_grad",
     "train_gradient_free",
-    "load_checkpoint",
     "write_checkpoint",
 ]