two_electron 2.1.0__tar.gz

two_electron-2.1.0/.circleci/config.yml

@@ -0,0 +1,56 @@
+# Python CircleCI 2.0 configuration file
+#
+# Check https://circleci.com/docs/2.0/language-python/ for more details
+#
+version: 2
+jobs:
+  build:
+    docker:
+      # specify the version you desire here
+      # use `-browsers` prefix for selenium tests, e.g. `3.6.1-browsers`
+      - image: vahtras/circleci_pyf:latest
+
+      # Specify service dependencies here if necessary
+      # CircleCI maintains a library of pre-built images
+      # documented at https://circleci.com/docs/2.0/circleci-images/
+      # - image: circleci/postgres:9.4
+
+    working_directory: ~/repo
+
+    steps:
+      - checkout
+
+      # Download and cache dependencies
+      - restore_cache:
+          keys:
+            - v1-dependencies-{{ checksum "requirements.txt" }}
+            # fallback to using the latest cache if no exact match is found
+            - v1-dependencies-
+
+      - run:
+          name: install dependencies
+          command: |
+            python3 -m venv .venv
+            . .venv/bin/activate
+            pip install -r requirements.txt
+            pip install -r requirements-dev.txt
+
+      - save_cache:
+          paths:
+            - ./.venv
+          key: v1-dependencies-{{ checksum "requirements.txt" }}
+
+      # run tests!
+      # this example uses Django's built-in test-runner
+      # other common Python testing frameworks include pytest and nose
+      # https://pytest.org
+      # https://nose.readthedocs.io
+      - run:
+          name: run tests
+          command: |
+            . .venv/bin/activate
+            make test
+
+      - store_artifacts:
+          path: test-reports
+          destination: test-reports

two_electron-2.1.0/.github/workflows/CI.yml

@@ -0,0 +1,186 @@
+# This file is autogenerated by maturin v1.15.0
+# To update, run
+#
+#    maturin generate-ci github
+#
+name: CI
+
+on:
+  push:
+    branches:
+      - main
+      - master
+    tags:
+      - '*'
+  pull_request:
+  workflow_dispatch:
+
+permissions:
+  contents: read
+
+jobs:
+  linux:
+    runs-on: ${{ matrix.platform.runner }}
+    strategy:
+      matrix:
+        platform:
+          - runner: ubuntu-22.04
+            target: x86_64
+          - runner: ubuntu-22.04
+            target: x86
+          - runner: ubuntu-22.04
+            target: aarch64
+          - runner: ubuntu-22.04
+            target: armv7
+          - runner: ubuntu-22.04
+            target: s390x
+          - runner: ubuntu-22.04
+            target: ppc64le
+    steps:
+      - uses: actions/checkout@v6
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.x"
+      - name: Build wheels
+        uses: PyO3/maturin-action@v1
+        with:
+          target: ${{ matrix.platform.target }}
+          args: --release --out dist --find-interpreter
+          sccache: ${{ !startsWith(github.ref, 'refs/tags/') }}
+          manylinux: auto
+      - name: Upload wheels
+        uses: actions/upload-artifact@v6
+        with:
+          name: wheels-linux-${{ matrix.platform.target }}
+          path: dist
+
+  musllinux:
+    runs-on: ${{ matrix.platform.runner }}
+    strategy:
+      matrix:
+        platform:
+          - runner: ubuntu-22.04
+            target: x86_64
+          - runner: ubuntu-22.04
+            target: x86
+          - runner: ubuntu-22.04
+            target: aarch64
+          - runner: ubuntu-22.04
+            target: armv7
+    steps:
+      - uses: actions/checkout@v6
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.x"
+      - name: Build wheels
+        uses: PyO3/maturin-action@v1
+        with:
+          target: ${{ matrix.platform.target }}
+          args: --release --out dist --find-interpreter
+          sccache: ${{ !startsWith(github.ref, 'refs/tags/') }}
+          manylinux: musllinux_1_2
+      - name: Upload wheels
+        uses: actions/upload-artifact@v6
+        with:
+          name: wheels-musllinux-${{ matrix.platform.target }}
+          path: dist
+
+  windows:
+    runs-on: ${{ matrix.platform.runner }}
+    strategy:
+      matrix:
+        platform:
+          - runner: windows-latest
+            target: x64
+            python_arch: x64
+          - runner: windows-latest
+            target: x86
+            python_arch: x86
+          - runner: windows-11-arm
+            target: aarch64
+            python_arch: arm64
+    steps:
+      - uses: actions/checkout@v6
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.13"
+          architecture: ${{ matrix.platform.python_arch }}
+      - name: Build wheels
+        uses: PyO3/maturin-action@v1
+        with:
+          target: ${{ matrix.platform.target }}
+          args: --release --out dist --find-interpreter
+          sccache: ${{ !startsWith(github.ref, 'refs/tags/') }}
+      - name: Upload wheels
+        uses: actions/upload-artifact@v6
+        with:
+          name: wheels-windows-${{ matrix.platform.target }}
+          path: dist
+
+  macos:
+    runs-on: ${{ matrix.platform.runner }}
+    strategy:
+      matrix:
+        platform:
+          - runner: macos-15-intel
+            target: x86_64
+          - runner: macos-latest
+            target: aarch64
+    steps:
+      - uses: actions/checkout@v6
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.x"
+      - name: Build wheels
+        uses: PyO3/maturin-action@v1
+        with:
+          target: ${{ matrix.platform.target }}
+          args: --release --out dist --find-interpreter
+          sccache: ${{ !startsWith(github.ref, 'refs/tags/') }}
+      - name: Upload wheels
+        uses: actions/upload-artifact@v6
+        with:
+          name: wheels-macos-${{ matrix.platform.target }}
+          path: dist
+
+  sdist:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v6
+      - name: Build sdist
+        uses: PyO3/maturin-action@v1
+        with:
+          command: sdist
+          args: --out dist
+      - name: Upload sdist
+        uses: actions/upload-artifact@v6
+        with:
+          name: wheels-sdist
+          path: dist
+
+  release:
+    name: Release
+    runs-on: ubuntu-latest
+    if: ${{ startsWith(github.ref, 'refs/tags/') || github.event_name == 'workflow_dispatch' }}
+    needs: [linux, musllinux, windows, macos, sdist]
+    permissions:
+      # Use to sign the release artifacts
+      id-token: write
+      # Used to upload release artifacts
+      contents: write
+      # Used to generate artifact attestation
+      attestations: write
+    steps:
+      - uses: actions/download-artifact@v7
+      - name: Generate artifact attestation
+        uses: actions/attest@v4
+        with:
+          subject-path: 'wheels-*/*'
+      - name: Install uv
+        if: ${{ startsWith(github.ref, 'refs/tags/') }}
+        uses: astral-sh/setup-uv@v7
+      - name: Publish to PyPI
+        if: ${{ startsWith(github.ref, 'refs/tags/') }}
+        run: uv publish 'wheels-*/*'
+        env:
+          UV_PUBLISH_TOKEN: ${{ secrets.PYPI_API_TOKEN }}

two_electron-2.1.0/.gitignore

@@ -0,0 +1,18 @@
+.cache
+.coverage
+.envrc
+.ipynb_checkpoints
+.python-version
+.tox
+.venv*
+*.db
+*.err
+*.o
+*.pyc
+*.so
+*nb
+/*.egg-info
+/build
+/dist
+htmlcov
+prof*

two_electron-2.1.0/.travis.yml

@@ -0,0 +1,27 @@
+sudo: false
+language: python
+python:
+  - "3.6"
+cache: apt
+addons:
+   apt:
+      packages:
+      - libatlas-dev
+      - libatlas-base-dev
+      - liblapack-dev
+      - gfortran
+
+before_install:
+  - wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh;
+  - bash miniconda.sh -b -p $HOME/miniconda
+  - export PATH="$HOME/miniconda/bin:$PATH"
+  - #conda update --yes conda
+install:
+  - conda create -y --name travis python=$TRAVIS_PYTHON_VERSION && source activate travis
+  - python -m pip install -r requirements.txt	
+  - python -m pip install pytest-cov python-coveralls mock
+  - python -m pip install --upgrade coverage
+script:
+  - make test
+after_success:
+  - coveralls

two_electron-2.1.0/Cargo.lock

@@ -0,0 +1,228 @@
+# This file is automatically @generated by Cargo.
+# It is not intended for manual editing.
+version = 4
+
+[[package]]
+name = "autocfg"
+version = "1.5.1"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "f2032f911046de80f0a198e0901378627c33f59ea0ac00e363d481118bd70a53"
+
+[[package]]
+name = "heck"
+version = "0.5.0"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "2304e00983f87ffb38b55b444b5e3b60a884b5d30c0fca7d82fe33449bbe55ea"
+
+[[package]]
+name = "libc"
+version = "0.2.189"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "3eaf3ede3fee6db1a4c2ee091bf8a8b4dccdc6d17f656fb07896ee72867612f2"
+
+[[package]]
+name = "matrixmultiply"
+version = "0.3.11"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "3f607c237553f086e7043417a51df26b2eb899d3caff94e6a67592ff992fedc7"
+dependencies = [
+ "autocfg",
+ "rawpointer",
+]
+
+[[package]]
+name = "ndarray"
+version = "0.17.2"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "520080814a7a6b4a6e9070823bb24b4531daac8c4627e08ba5de8c5ef2f2752d"
+dependencies = [
+ "matrixmultiply",
+ "num-complex",
+ "num-integer",
+ "num-traits",
+ "portable-atomic",
+ "portable-atomic-util",
+ "rawpointer",
+]
+
+[[package]]
+name = "num-complex"
+version = "0.4.6"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "73f88a1307638156682bada9d7604135552957b7818057dcef22705b4d509495"
+dependencies = [
+ "num-traits",
+]
+
+[[package]]
+name = "num-integer"
+version = "0.1.47"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "7ce2d95d4b3734dc35aa2f45e1aa22cd416814592a4f9d9205e11affd5b8e10b"
+dependencies = [
+ "num-traits",
+]
+
+[[package]]
+name = "num-traits"
+version = "0.2.19"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "071dfc062690e90b734c0b2273ce72ad0ffa95f0c74596bc250dcfd960262841"
+dependencies = [
+ "autocfg",
+]
+
+[[package]]
+name = "numpy"
+version = "0.29.0"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "6a5b15d63a5ff39e378daed0e1340d3a5964703ea9712eb09a0dc66fade996f4"
+dependencies = [
+ "libc",
+ "ndarray",
+ "num-complex",
+ "num-integer",
+ "num-traits",
+ "pyo3",
+ "pyo3-build-config",
+ "rustc-hash",
+]
+
+[[package]]
+name = "once_cell"
+version = "1.21.4"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "9f7c3e4beb33f85d45ae3e3a1792185706c8e16d043238c593331cc7cd313b50"
+
+[[package]]
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+version = "1.15.0"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "05c8b63e8d9609db387f0324918f81d68fe27748f084ef092fb35954d0539a85"
+
+[[package]]
+name = "portable-atomic-util"
+version = "0.2.8"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "10ab3eb7f3becc3a1cbc4f2c6f20267996cfc1a6467a873763411b136a122715"
+dependencies = [
+ "portable-atomic",
+]
+
+[[package]]
+name = "proc-macro2"
+version = "1.0.107"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "985e7ec9bb745e6ce6535b544d84d6cd6f7ad8bd711c398938ae983b91a766d9"
+dependencies = [
+ "unicode-ident",
+]
+
+[[package]]
+name = "pyo3"
+version = "0.29.2"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "4688ddedf473e32662b9b067670129a8afb8c18e351482c70d62ba4a88171e8b"
+dependencies = [
+ "libc",
+ "once_cell",
+ "portable-atomic",
+ "pyo3-build-config",
+ "pyo3-ffi",
+ "pyo3-macros",
+]
+
+[[package]]
+name = "pyo3-build-config"
+version = "0.29.2"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "f41027e41b4bd03f6e60f9f417fe24a6341a6bb744edd62b6f709f2a52ea30e9"
+dependencies = [
+ "target-lexicon",
+]
+
+[[package]]
+name = "pyo3-ffi"
+version = "0.29.2"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "e591a95526fead067432c3b3a33fc74770b87b1e04e73671090d9c2055a2b327"
+dependencies = [
+ "libc",
+ "pyo3-build-config",
+]
+
+[[package]]
+name = "pyo3-macros"
+version = "0.29.2"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "73225868fc1cd84eef2c3c230ddb91273bf1de46aeb8a4248da76d32a0924a1c"
+dependencies = [
+ "proc-macro2",
+ "pyo3-macros-backend",
+ "quote",
+ "syn",
+]
+
+[[package]]
+name = "pyo3-macros-backend"
+version = "0.29.2"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "571575aa3749fa6216757dd47d2a3e7ef360f329a40f0666a9fbd14889024952"
+dependencies = [
+ "heck",
+ "proc-macro2",
+ "quote",
+ "syn",
+]
+
+[[package]]
+name = "quote"
+version = "1.0.47"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "1fbf4db142a473a8d80c26bbf18454ed458bf8d26c8219c331daecfdbd079001"
+dependencies = [
+ "proc-macro2",
+]
+
+[[package]]
+name = "rawpointer"
+version = "0.2.1"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "60a357793950651c4ed0f3f52338f53b2f809f32d83a07f72909fa13e4c6c1e3"
+
+[[package]]
+name = "rustc-hash"
+version = "2.1.3"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "6b1e7f9a428571be2dc5bc0505c13fb6bf936822b894ec87abf8a08a4e51742d"
+
+[[package]]
+name = "sirfck"
+version = "2.1.0"
+dependencies = [
+ "numpy",
+ "pyo3",
+]
+
+[[package]]
+name = "syn"
+version = "2.0.119"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "872831b642d1a07999a962a351ed35b955ea2cfc8f3862091e2a240a84f17297"
+dependencies = [
+ "proc-macro2",
+ "quote",
+ "unicode-ident",
+]
+
+[[package]]
+name = "target-lexicon"
+version = "0.13.5"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "adb6935a6f5c20170eeceb1a3835a49e12e19d792f6dd344ccc76a985ca5a6ca"
+
+[[package]]
+name = "unicode-ident"
+version = "1.0.24"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "e6e4313cd5fcd3dad5cafa179702e2b244f760991f45397d14d4ebf38247da75"

two_electron-2.1.0/Cargo.toml

@@ -0,0 +1,14 @@
+[package]
+name = "sirfck"
+version = "2.1.0"
+edition = "2024"
+readme = "README.md"
+
+# See more keys and their definitions at https://doc.rust-lang.org/cargo/reference/manifest.html
+[lib]
+name = "sirfck"
+crate-type = ["cdylib"]
+
+[dependencies]
+pyo3 = { version = "0.29", features = ["extension-module"] }
+numpy = "0.29"

two_electron-2.1.0/PKG-INFO

@@ -0,0 +1,9 @@
+Metadata-Version: 2.4
+Name: two_electron
+Version: 2.1.0
+Classifier: Programming Language :: Rust
+Classifier: Programming Language :: Python :: Implementation :: CPython
+Classifier: Programming Language :: Python :: Implementation :: PyPy
+Requires-Dist: pytest ; extra == 'tests'
+Provides-Extra: tests
+Requires-Python: >=3.8

two_electron-2.1.0/README.md

@@ -0,0 +1 @@
+[![Coverage Status](https://coveralls.io/repos/github/vahtras/two_electron/badge.svg?branch=master)](https://coveralls.io/github/vahtras/two_electron?branch=master)

two_electron-2.1.0/generate_testdata.ipynb

@@ -0,0 +1,141 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "8865ed62",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import numpy\n",
+    "a = numpy.zeros((2, 2, 2, 2))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 19,
+   "id": "b03a7fb3",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "0 0 0 0\n",
+      "1 0 0 0\n",
+      "1 0 1 0\n",
+      "1 1 0 0\n",
+      "1 1 1 0\n",
+      "1 1 1 1\n"
+     ]
+    },
+    {
+     "data": {
+      "text/plain": [
+       "array([[[[ 0.,  1.],\n",
+       "         [ 1.,  2.]],\n",
+       "\n",
+       "        [[ 1.,  2.],\n",
+       "         [ 2.,  3.]]],\n",
+       "\n",
+       "\n",
+       "       [[[ 1.,  2.],\n",
+       "         [ 2.,  3.]],\n",
+       "\n",
+       "        [[ 2.,  3.],\n",
+       "         [ 3.,  4.]]]])"
+      ]
+     },
+     "execution_count": 19,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "for i in range(2):\n",
+    "    for j in range(i+1):\n",
+    "        for k in range(i+1):\n",
+    "            for l in range(min(j, k)+1):\n",
+    "                print i, j, k, l\n",
+    "                ijkl = i+j+k+l\n",
+    "                a[i, j, k, l] = a[j, i, k, l] = a[i, j, l, k] = a[j, i, l, k] = ijkl\n",
+    "                a[k, l, i, j] = a[k, l, j, i] = a[l, k, i, j] = a[l, k, j, i] = ijkl\n",
+    "a"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 20,
+   "id": "b7fd2971",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "array([[ 1.,  1.],\n",
+       "       [ 1.,  1.]])"
+      ]
+     },
+     "execution_count": 20,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "d=numpy.outer(numpy.ones(2), numpy.ones(2))\n",
+    "d"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 21,
+   "id": "b1943a9a",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "array([[  4.,   8.],\n",
+       "       [  8.,  12.]])"
+      ]
+     },
+     "execution_count": 21,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "numpy.einsum('ij,ijkl', d, a)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "237aff64",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.0"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 1
+}

two_electron-2.1.0/makefile

@@ -0,0 +1,12 @@
+default: test
+
+build:
+	python setup.py build
+install:
+	python setup.py install
+svt:
+	python -m pytest -v --profile-svg --cov=two --cov-report="html" tests 
+test:
+	python -m pytest -v --cov=two --cov-report="html" tests 
+profile:
+	python -m pytest -v --profile-svg profiling