ffsim 0.0.75__tar.gz → 0.0.76__tar.gz

{ffsim-0.0.75 → ffsim-0.0.76}/.github/workflows/build-and-release.yml

@@ -50,8 +50,6 @@ jobs:
     permissions:
       id-token: write
     if: github.event_name == 'release' && github.event.action == 'published'
-    # or, alternatively, upload to PyPI on every tag starting with 'v' (remove on: release above to use this)
-    # if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v')
     steps:
       - uses: actions/download-artifact@v4
         with:

{ffsim-0.0.75 → ffsim-0.0.76}/.github/workflows/check.yml

@@ -22,7 +22,7 @@ jobs:
       - uses: actions/checkout@v6
       - name: Install dependencies
         run: |
-          sudo apt install -y libopenblas-dev pandoc
+          sudo apt install -y pandoc
       - name: Set up Python
         uses: actions/setup-python@v6
         with:

{ffsim-0.0.75 → ffsim-0.0.76}/.github/workflows/docs-dev.yml

@@ -21,7 +21,7 @@ jobs:
           python -m pip install --upgrade pip
           pip install tox
           sudo apt update
-          sudo apt install -y libopenblas-dev pandoc
+          sudo apt install -y pandoc
       - name: Build docs
         run: |
           tox run -e docs

{ffsim-0.0.75 → ffsim-0.0.76}/.github/workflows/docs-release.yml

@@ -21,7 +21,7 @@ jobs:
           python -m pip install --upgrade pip
           pip install tox
           sudo apt update
-          sudo apt install -y libopenblas-dev pandoc
+          sudo apt install -y pandoc
       - name: Build docs
         run: |
           tox run -e docs

{ffsim-0.0.75 → ffsim-0.0.76}/.github/workflows/test-latest-versions.yml

@@ -20,9 +20,6 @@ jobs:
         python-version: ["3.10", "3.11", "3.12", "3.13", "3.14"]
     steps:
       - uses: actions/checkout@v6
-      - name: Install dependencies
-        run: |
-          sudo apt install -y libopenblas-dev
       - name: Set up Python
         uses: actions/setup-python@v6
         with:
@@ -41,9 +38,6 @@ jobs:
         python-version: ["3.10", "3.14"]
     steps:
       - uses: actions/checkout@v6
-      - name: Install dependencies
-        run: |
-          sudo apt install -y libopenblas-dev
       - name: Set up Python
         uses: actions/setup-python@v6
         with:

{ffsim-0.0.75 → ffsim-0.0.76}/.github/workflows/test-minimum-versions.yml

@@ -20,9 +20,6 @@ jobs:
         python-version: ["3.10"]
     steps:
       - uses: actions/checkout@v6
-      - name: Install dependencies
-        run: |
-          sudo apt install -y libopenblas-dev
       - name: Set up Python
         uses: actions/setup-python@v6
         with:

ffsim-0.0.76/Cargo.lock

@@ -0,0 +1,319 @@
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+# It is not intended for manual editing.
+version = 4
+
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+
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+
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+ "cfg-if",
+ "crossbeam-epoch",
+ "crossbeam-utils",
+]
+
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+ "cfg-if",
+ "crossbeam-utils",
+ "memoffset",
+ "scopeguard",
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+
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+name = "ffsim"
+version = "0.0.0"
+dependencies = [
+ "ndarray",
+ "num-integer",
+ "numpy",
+ "pyo3",
+ "rayon",
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+ "ndarray",
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+ "num-integer",
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+ "num-complex",
+ "once_cell",
+ "portable-atomic",
+ "pyo3-build-config",
+ "pyo3-ffi",
+ "pyo3-macros",
+ "unindent",
+]
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+
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{ffsim-0.0.75 → ffsim-0.0.76}/Cargo.toml

@@ -10,8 +10,6 @@ name = "ffsim"
 crate-type = ["cdylib"]
 
 [dependencies]
-blas = "0.23"
-blas-src = "0.14"
 ndarray = { version = "0.15", features = ["rayon"] }
 num-integer = "0.1"
 numpy = "0.27"
@@ -21,7 +19,3 @@ pyo3 = { version = "0.27", features = [
     "abi3-py310",
 ] }
 rayon = "1.11"
-
-[target.'cfg(target_os = "linux")'.dependencies]
-blas-src = { version = "0.14", features = ["openblas"] }
-openblas-src = { version = "0.10", features = ["system"] }

{ffsim-0.0.75 → ffsim-0.0.76}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ffsim
-Version: 0.0.75
+Version: 0.0.76
 Classifier: License :: OSI Approved :: Apache Software License
 Classifier: Programming Language :: Python
 Classifier: Programming Language :: Python :: 3 :: Only
@@ -69,6 +69,22 @@ This method won't work natively on Windows, however. Refer to the [installation
 
 <!-- end installation -->
 
+## Get started
+
+<!-- start get-started -->
+
+Visit [*State vectors and gates*](https://qiskit-community.github.io/ffsim/explanations/state-vectors-and-gates.html) to start learning ffsim's core concepts, or jump straight into a [tutorial](https://qiskit-community.github.io/ffsim/tutorials/double-factorized-trotter.html). Check out the [guides](https://qiskit-community.github.io/ffsim/how-to-guides/index.html) for help with specific tasks, or visit the [API reference](https://qiskit-community.github.io/ffsim/api/index.html) for detailed documentation of all function and classes available in the library.
+
+<!-- end get-started -->
+
+## Multithreading
+
+<!-- start multithreading -->
+
+Some ffsim functions implemented in Rust use multithreading. The number of threads can be controlled using the environment variable `RAYON_NUM_THREADS`. For example, to disable multithreading, set this variable as `RAYON_NUM_THREADS=1`.
+
+<!-- end multithreading -->
+
 ## Code example
 
 <!-- start code-example -->
@@ -104,10 +120,6 @@ print(energy)  # prints -104.17181289596
 
 <!-- end code-example -->
 
-## Multithreading
-
-Some ffsim functions implemented in Rust use multithreading. The number of threads can be set using the environment variable `RAYON_NUM_THREADS`. For example, to disable multithreading, set this variable as `RAYON_NUM_THREADS=1`.
-
 ## Citing ffsim
 
 <!-- start citing -->

{ffsim-0.0.75 → ffsim-0.0.76}/README.md

@@ -24,6 +24,22 @@ This method won't work natively on Windows, however. Refer to the [installation
 
 <!-- end installation -->
 
+## Get started
+
+<!-- start get-started -->
+
+Visit [*State vectors and gates*](https://qiskit-community.github.io/ffsim/explanations/state-vectors-and-gates.html) to start learning ffsim's core concepts, or jump straight into a [tutorial](https://qiskit-community.github.io/ffsim/tutorials/double-factorized-trotter.html). Check out the [guides](https://qiskit-community.github.io/ffsim/how-to-guides/index.html) for help with specific tasks, or visit the [API reference](https://qiskit-community.github.io/ffsim/api/index.html) for detailed documentation of all function and classes available in the library.
+
+<!-- end get-started -->
+
+## Multithreading
+
+<!-- start multithreading -->
+
+Some ffsim functions implemented in Rust use multithreading. The number of threads can be controlled using the environment variable `RAYON_NUM_THREADS`. For example, to disable multithreading, set this variable as `RAYON_NUM_THREADS=1`.
+
+<!-- end multithreading -->
+
 ## Code example
 
 <!-- start code-example -->
@@ -59,10 +75,6 @@ print(energy)  # prints -104.17181289596
 
 <!-- end code-example -->
 
-## Multithreading
-
-Some ffsim functions implemented in Rust use multithreading. The number of threads can be set using the environment variable `RAYON_NUM_THREADS`. For example, to disable multithreading, set this variable as `RAYON_NUM_THREADS=1`.
-
 ## Citing ffsim
 
 <!-- start citing -->

{ffsim-0.0.75 → ffsim-0.0.76}/docs/explanations/variational-ansatzes.ipynb

@@ -114,7 +114,7 @@
    "source": [
     "n_reps = 2\n",
     "\n",
-    "# Construct from random t2- and t1-amplitudes. The t2-amplitudes are double factorized\n",
+    "# Construct from random t2- and t1-amplitudes. The t2-amplitudes are double-factorized\n",
     "# to obtain the diagonal Coulomb matries and orbital rotations. The t1-amplitudes are\n",
     "# used to set a final orbital rotation.\n",
     "t2 = ffsim.random.random_t2_amplitudes(norb, nocc, seed=rng, dtype=float)\n",

{ffsim-0.0.75 → ffsim-0.0.76}/docs/index.md

@@ -12,6 +12,20 @@
 :end-before: <!-- end installation -->
 ```
 
+## Get started
+
+```{include} ../README.md
+:start-after: <!-- start get-started -->
+:end-before: <!-- end get-started -->
+```
+
+## Multithreading
+
+```{include} ../README.md
+:start-after: <!-- start multithreading -->
+:end-before: <!-- end multithreading -->
+```
+
 ## Code example
 
 ```{include} ../README.md

ffsim-0.0.76/docs/install.md

@@ -0,0 +1,43 @@
+# Installation
+
+ffsim is supported directly on Linux and macOS.
+
+ffsim is not supported directly on Windows. Windows users have two main options:
+
+- Use [Windows Subsystem for Linux (WSL)](https://learn.microsoft.com/en-us/windows/wsl/). WSL provides a Linux environment where ffsim can be pip installed from PyPI or from source.
+- Use ffsim within Docker. See [Use within Docker](#use-within-docker).
+
+## Pip install
+
+ffsim is available on [PyPI](https://pypi.org/project/ffsim/). You can install it by running
+
+```bash
+pip install ffsim
+```
+
+## Install from source
+
+You can use pip to install ffsim from source. For example:
+
+```bash
+git clone https://github.com/qiskit-community/ffsim.git
+cd ffsim
+pip install .
+```
+
+## Use within Docker
+
+We provide a [Dockerfile](https://github.com/qiskit-community/ffsim/blob/main/Dockerfile) and a [compose.yaml](https://github.com/qiskit-community/ffsim/blob/main/compose.yaml) file, which you can use to build a [Docker](https://www.docker.com/) image with just a few simple commands:
+
+```bash
+git clone https://github.com/qiskit-community/ffsim.git
+cd ffsim
+docker compose build
+docker compose up
+```
+
+Depending on your system configuration, you may need to type `sudo` before each `docker` command.
+
+Once the container is running, navigate to <http://localhost:58888> in a web browser to access the Jupyter Notebook interface.
+
+The home directory includes a subdirectory named `persistent-volume`. All work you’d like to save should be placed in this directory, as it is the only one that will be saved across different container runs.

{ffsim-0.0.75 → ffsim-0.0.76}/docs/tutorials/double-factorized-trotter.ipynb

@@ -4,7 +4,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# Implementing Trotter simulation of the double-factorized Hamiltonian\n",
+    "# Implement Trotter simulation of the double-factorized Hamiltonian\n",
     "\n",
     "In this tutorial, we'll write a function to implement approximate time evolution of the double-factorized Hamiltonian via a Trotter-Suzuki formula. See [Double-factorized representation of the molecular Hamiltonian](../explanations/double-factorized.ipynb) for background information. We'll compare our implementation with exact time evolution computed using direct operator exponentiation, as well as ffsim's built-in implementation [simulate_trotter_double_factorized](../api/stubs/ffsim.simulate_trotter_double_factorized.rst#ffsim.simulate_trotter_double_factorized).\n",
     "\n",

{ffsim-0.0.75 → ffsim-0.0.76}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "maturin"
 [project]
 name = "ffsim"
 requires-python = ">=3.10"
-version = "0.0.75"
+version = "0.0.76"
 description = "Faster simulation of fermionic quantum circuits."
 readme = "README.md"
 license = { file = "LICENSE" }
@@ -69,7 +69,7 @@ test-requires = "pytest"
 test-command = "pytest {project}/tests"
 
 [tool.cibuildwheel.linux]
-before-all = "dnf install -y openblas-devel openssl-devel"
+before-all = "dnf install -y openssl-devel"
 
 [tool.pytest.ini_options]
 testpaths = ["tests"]

{ffsim-0.0.75 → ffsim-0.0.76}/python/ffsim/_lib.pyi

@@ -11,7 +11,7 @@ class FermionOperator(MutableMapping[tuple[tuple[bool, bool, int], ...], complex
     def conserves_particle_number(self) -> bool: ...
     def conserves_spin_z(self) -> bool: ...
     def many_body_order(self) -> int: ...
-    def simplify(self, tol: float = 1e-8) -> None: ...
+    def simplify(self, tol: float = ...) -> None: ...
     def copy(self) -> FermionOperator: ...
     def __getitem__(self, key: tuple[tuple[bool, bool, int], ...]) -> complex: ...
     def __setitem__(self, key: tuple[tuple[bool, bool, int], ...], complex) -> None: ...
@@ -40,7 +40,7 @@ def apply_givens_rotation_in_place(
     vec: np.ndarray, c: float, s: complex, slice1: np.ndarray, slice2: np.ndarray
 ) -> None: ...
 def givens_decomposition(
-    mat: np.ndarray,
+    mat: np.ndarray, tol: float = ...
 ) -> tuple[list[tuple[float, complex, int, int]], np.ndarray]: ...
 def apply_num_op_sum_evolution_in_place(
     vec: np.ndarray,

{ffsim-0.0.75 → ffsim-0.0.76}/python/ffsim/linalg/givens.py

@@ -92,7 +92,7 @@ def zrotg(a: complex, b: complex, tol=1e-12) -> tuple[float, complex]:
 
 
 def givens_decomposition(
-    mat: np.ndarray,
+    mat: np.ndarray, tol: float = 1e-12
 ) -> tuple[list[tuple[float, complex, int, int]], np.ndarray]:
     r"""Givens rotation decomposition of a unitary matrix.
 
@@ -135,6 +135,7 @@ def givens_decomposition(
 
     Args:
         mat: The unitary matrix to decompose into Givens rotations.
+        tol: Matrix entries smaller than this value will be treated as equal to zero.
 
     Returns:
         - A list containing the Givens rotations :math:`G_1, \ldots, G_L`.
@@ -146,4 +147,4 @@ def givens_decomposition(
 
     .. _Clements et al., "Optimal design for universal multiport interferometers" (2016): https://doi.org/10.1364/OPTICA.3.001460
     """  # noqa: E501
-    return _lib.givens_decomposition(np.asarray(mat, dtype=complex))
+    return _lib.givens_decomposition(mat.astype(complex, copy=False), tol=tol)

{ffsim-0.0.75 → ffsim-0.0.76}/python/ffsim/operators/coupled_cluster.py

@@ -72,8 +72,8 @@ def singles_excitations_unrestricted(
     - :math:`a` runs over virtual spin-up orbitals,
     - :math:`I` runs over occupied spin-down orbitals,
     - :math:`A` runs over virtual spin-down orbitals,
-    - :math:`t^{(\alpha})_{ia}` are the spin-up singles amplitudes, and
-    - :math:`t^{(\beta})_{IA}` are the spin-down singles amplitudes.
+    - :math:`t^{(\alpha)}_{ia}` are the spin-up singles amplitudes, and
+    - :math:`t^{(\beta)}_{IA}` are the spin-down singles amplitudes.
 
     Args:
         t1: The singles amplitudes. This should be a pair of Numpy arrays,
@@ -150,12 +150,12 @@ def doubles_excitations_unrestricted(
 
     .. math::
 
-        T_2 = \frac12 \sum_{ijab} t^{(\alpha \alpha)}_{ijab}
+        T_2 = \frac14 \sum_{ijab} t^{(\alpha \alpha)}_{ijab}
         a^\dagger_{a\alpha} a^\dagger_{b\alpha} a_{j\alpha} a_{i\alpha} +
-        \frac12 \sum_{ijab} t^{(\beta \beta)}_{IJAB}
-        a^\dagger_{a\beta} a^\dagger_{b\beta} a_{j\beta} a_{i\beta} \right) +
-        \sum_{ijab} t^{(\alpha \beta)}_{iJaB}
-        + a^\dagger_{a\alpha} a^\dagger_{B\beta} a_{J\beta} a_{i\alpha}
+        \frac14 \sum_{IJAB} t^{(\beta \beta)}_{IJAB}
+        a^\dagger_{A\beta} a^\dagger_{B\beta} a_{J\beta} a_{I\beta} +
+        \sum_{iJaB} t^{(\alpha \beta)}_{iJaB}
+        a^\dagger_{a\alpha} a^\dagger_{B\beta} a_{J\beta} a_{i\alpha}
 
     where
 
@@ -163,12 +163,12 @@ def doubles_excitations_unrestricted(
     - :math:`a` and :math:`b` run over virtual spin-up orbitals,
     - :math:`I` and :math:`J` run over occupied spin-down orbitals,
     - :math:`A` and :math:`B` run over virtual spin-down orbitals,
-    - :math:`t^{(\alpha \alpha})_{ijab}` are the doubles amplitudes within spin-up
+    - :math:`t^{(\alpha \alpha)}_{ijab}` are the doubles amplitudes within spin-up
       orbitals,
-    - :math:`t^{(\alpha beta})_{iJaB}` are the doubles amplitudes between spin-up
-      and spin-down orbitals, and
-    - :math:`t^{(\beta \beta})_{IJAB}` are the doubles amplitudes within spin-down
-      orbitals.
+    - :math:`t^{(\beta \beta)}_{IJAB}` are the doubles amplitudes within spin-down
+      orbitals, and
+    - :math:`t^{(\alpha \beta)}_{iJaB}` are the doubles amplitudes between spin-up
+      and spin-down orbitals.
 
     Args:
         t2: The doubles amplitudes. This should be a tuple of three of Numpy arrays,