grimace-py 0.1.9__tar.gz

grimace_py-0.1.9/.github/workflows/ci.yml

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+name: CI
+
+on:
+  push:
+    branches:
+      - main
+    paths-ignore:
+      - "README.md"
+      - "docs/**"
+  pull_request:
+  workflow_dispatch:
+
+jobs:
+  rust:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v5
+      - uses: dtolnay/rust-toolchain@stable
+      - name: Run Rust tests
+        run: cargo test --lib
+
+  tests:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v5
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.12"
+      - uses: dtolnay/rust-toolchain@stable
+      - name: Create test environment
+        run: python -m venv .venv
+      - name: Install test tools
+        run: unset CONDA_PREFIX && . .venv/bin/activate && python -m pip install --upgrade pip maturin
+      - name: Install package into test environment
+        run: unset CONDA_PREFIX && . .venv/bin/activate && maturin develop --release
+      - name: Run Python test suite from source tree
+        run: unset CONDA_PREFIX && . .venv/bin/activate && python -m unittest discover -s tests -t . -q
+
+  rdkit-parity:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v5
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.12"
+      - uses: dtolnay/rust-toolchain@stable
+      - name: Create test environment
+        run: python -m venv .venv
+      - name: Install test tools
+        run: unset CONDA_PREFIX && . .venv/bin/activate && python -m pip install --upgrade pip maturin
+      - name: Install package into test environment
+        run: unset CONDA_PREFIX && . .venv/bin/activate && maturin develop --release
+      - name: Run pinned RDKit parity suite
+        run: unset CONDA_PREFIX && . .venv/bin/activate && python -m unittest tests.run_pinned_rdkit_parity -q
+
+  exact-public-invariants:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v5
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.12"
+      - uses: dtolnay/rust-toolchain@stable
+      - name: Create test environment
+        run: python -m venv .venv
+      - name: Install test tools
+        run: unset CONDA_PREFIX && . .venv/bin/activate && python -m pip install --upgrade pip maturin
+      - name: Install package into test environment
+        run: unset CONDA_PREFIX && . .venv/bin/activate && maturin develop --release
+      - name: Run exact public invariant suite
+        run: unset CONDA_PREFIX && . .venv/bin/activate && python -m unittest tests.run_exact_public_invariants -q
+
+  package:
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.12", "3.13"]
+    steps:
+      - uses: actions/checkout@v5
+      - uses: actions/setup-python@v6
+        with:
+          python-version: ${{ matrix.python-version }}
+      - uses: dtolnay/rust-toolchain@stable
+      - name: Install build tools
+        run: python -m pip install --upgrade pip maturin twine
+      - name: Build wheel
+        run: maturin build --release --out dist -i python${{ matrix.python-version }}
+      - name: Check distribution metadata
+        run: python -m twine check dist/grimace-*.whl
+      - name: Install built wheel
+        run: python -m pip install dist/grimace-*.whl
+      - name: Run installed-package correctness subset
+        run: python -m unittest tests.run_installed_package_correctness -q
+
+  sdist:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v5
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.12"
+      - uses: dtolnay/rust-toolchain@stable
+      - name: Install build tools
+        run: python -m pip install --upgrade pip maturin twine
+      - name: Build source distribution
+        run: maturin build --release --sdist --out dist -i python3.12
+      - name: Check source distribution metadata
+        run: python -m twine check dist/grimace-*.tar.gz
+      - name: Install built source distribution
+        run: python -m pip install dist/grimace-*.tar.gz
+      - name: Run installed-package correctness subset from source distribution
+        run: python -m unittest tests.run_installed_package_correctness -q

grimace_py-0.1.9/.github/workflows/release.yml

@@ -0,0 +1,85 @@
+name: Release
+
+on:
+  push:
+    tags:
+      - "v*"
+  workflow_dispatch:
+
+jobs:
+  wheel:
+    name: Build wheel (linux-x86_64, cp${{ matrix.python-version }})
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - name: linux-x86_64
+            os: ubuntu-latest
+            target: x86_64
+            manylinux: "2_28"
+            python-version: "3.12"
+          - name: linux-x86_64
+            os: ubuntu-latest
+            target: x86_64
+            manylinux: "2_28"
+            python-version: "3.13"
+    steps:
+      - uses: actions/checkout@v5
+      - uses: actions/setup-python@v6
+        with:
+          python-version: ${{ matrix.python-version }}
+      - uses: PyO3/maturin-action@v1
+        with:
+          target: ${{ matrix.target }}
+          manylinux: ${{ matrix.manylinux }}
+          args: --release --out dist -i python${{ matrix.python-version }}
+      - name: Install built wheel
+        run: python -m pip install dist/*.whl
+      - name: Run installed-package correctness subset
+        run: python -m unittest tests.run_installed_package_correctness -q
+      - uses: actions/upload-artifact@v7
+        with:
+          name: wheel-${{ matrix.name }}-cp${{ matrix.python-version }}
+          path: dist
+
+  sdist:
+    name: Build source distribution
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v5
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.12"
+      - uses: PyO3/maturin-action@v1
+        with:
+          command: sdist
+          args: --out dist
+      - name: Install built source distribution
+        run: python -m pip install dist/*.tar.gz
+      - name: Run installed-package correctness subset
+        run: python -m unittest tests.run_installed_package_correctness -q
+      - uses: actions/upload-artifact@v7
+        with:
+          name: sdist
+          path: dist
+
+  release:
+    name: Publish GitHub release
+    runs-on: ubuntu-latest
+    needs:
+      - wheel
+      - sdist
+    permissions:
+      contents: write
+    if: startsWith(github.ref, 'refs/tags/')
+    steps:
+      - uses: actions/download-artifact@v8
+        with:
+          path: dist
+          merge-multiple: true
+      - uses: softprops/action-gh-release@v2
+        with:
+          name: grimace-py ${{ github.ref_name }}
+          generate_release_notes: true
+          files: dist/*

grimace_py-0.1.9/.gitignore

@@ -0,0 +1,28 @@
+dist/
+build/
+target/
+pip-wheel-metadata/
+*.egg-info/
+
+__pycache__/
+*.py[cod]
+.pytest_cache/
+.ruff_cache/
+.mypy_cache/
+.coverage
+.coverage.*
+htmlcov/
+.venv/
+.python-version
+
+python/grimace/_core*.so
+python/grimace/_core*.dylib
+python/grimace/_core*.dll
+python/grimace/_core*.pyd
+
+Cargo.lock
+
+.DS_Store
+.codex
+.idea/
+.vscode/

grimace_py-0.1.9/Cargo.lock

@@ -0,0 +1,140 @@
+# This file is automatically @generated by Cargo.
+# It is not intended for manual editing.
+version = 4
+
+[[package]]
+name = "grimace-kernel"
+version = "0.1.9"
+dependencies = [
+ "pyo3",
+ "rustc-hash",
+]
+
+[[package]]
+name = "heck"
+version = "0.5.0"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "2304e00983f87ffb38b55b444b5e3b60a884b5d30c0fca7d82fe33449bbe55ea"
+
+[[package]]
+name = "libc"
+version = "0.2.186"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "68ab91017fe16c622486840e4c83c9a37afeff978bd239b5293d61ece587de66"
+
+[[package]]
+name = "once_cell"
+version = "1.21.4"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "9f7c3e4beb33f85d45ae3e3a1792185706c8e16d043238c593331cc7cd313b50"
+
+[[package]]
+name = "portable-atomic"
+version = "1.13.1"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "c33a9471896f1c69cecef8d20cbe2f7accd12527ce60845ff44c153bb2a21b49"
+
+[[package]]
+name = "proc-macro2"
+version = "1.0.106"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "8fd00f0bb2e90d81d1044c2b32617f68fcb9fa3bb7640c23e9c748e53fb30934"
+dependencies = [
+ "unicode-ident",
+]
+
+[[package]]
+name = "pyo3"
+version = "0.28.3"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "91fd8e38a3b50ed1167fb981cd6fd60147e091784c427b8f7183a7ee32c31c12"
+dependencies = [
+ "libc",
+ "once_cell",
+ "portable-atomic",
+ "pyo3-build-config",
+ "pyo3-ffi",
+ "pyo3-macros",
+]
+
+[[package]]
+name = "pyo3-build-config"
+version = "0.28.3"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "e368e7ddfdeb98c9bca7f8383be1648fd84ab466bf2bc015e94008db6d35611e"
+dependencies = [
+ "target-lexicon",
+]
+
+[[package]]
+name = "pyo3-ffi"
+version = "0.28.3"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "7f29e10af80b1f7ccaf7f69eace800a03ecd13e883acfacc1e5d0988605f651e"
+dependencies = [
+ "libc",
+ "pyo3-build-config",
+]
+
+[[package]]
+name = "pyo3-macros"
+version = "0.28.3"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "df6e520eff47c45997d2fc7dd8214b25dd1310918bbb2642156ef66a67f29813"
+dependencies = [
+ "proc-macro2",
+ "pyo3-macros-backend",
+ "quote",
+ "syn",
+]
+
+[[package]]
+name = "pyo3-macros-backend"
+version = "0.28.3"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "c4cdc218d835738f81c2338f822078af45b4afdf8b2e33cbb5916f108b813acb"
+dependencies = [
+ "heck",
+ "proc-macro2",
+ "pyo3-build-config",
+ "quote",
+ "syn",
+]
+
+[[package]]
+name = "quote"
+version = "1.0.45"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "41f2619966050689382d2b44f664f4bc593e129785a36d6ee376ddf37259b924"
+dependencies = [
+ "proc-macro2",
+]
+
+[[package]]
+name = "rustc-hash"
+version = "2.1.2"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "94300abf3f1ae2e2b8ffb7b58043de3d399c73fa6f4b73826402a5c457614dbe"
+
+[[package]]
+name = "syn"
+version = "2.0.117"
+source = "registry+https://github.com/rust-lang/crates.io-index"
+checksum = "e665b8803e7b1d2a727f4023456bbbbe74da67099c585258af0ad9c5013b9b99"
+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"

grimace_py-0.1.9/Cargo.toml

@@ -0,0 +1,24 @@
+[package]
+name = "grimace-kernel"
+version = "0.1.9"
+description = "Rust core for the grimace Python package."
+edition = "2021"
+rust-version = "1.83"
+license = "PolyForm-Noncommercial-1.0.0"
+homepage = "https://github.com/numpde/grimace-py"
+repository = "https://github.com/numpde/grimace-py"
+documentation = "https://github.com/numpde/grimace-py/tree/main/docs"
+readme = "README.md"
+
+[features]
+default = []
+python-extension = ["pyo3/extension-module"]
+
+[lib]
+name = "_core"
+crate-type = ["cdylib"]
+path = "rust/src/lib.rs"
+
+[dependencies]
+pyo3 = { version = "0.28.2" }
+rustc-hash = "2.1.1"

grimace_py-0.1.9/LICENSE

@@ -0,0 +1,131 @@
+# PolyForm Noncommercial License 1.0.0
+
+<https://polyformproject.org/licenses/noncommercial/1.0.0>
+
+## Acceptance
+
+In order to get any license under these terms, you must agree
+to them as both strict obligations and conditions to all
+your licenses.
+
+## Copyright License
+
+The licensor grants you a copyright license for the
+software to do everything you might do with the software
+that would otherwise infringe the licensor's copyright
+in it for any permitted purpose.  However, you may
+only distribute the software according to [Distribution
+License](#distribution-license) and make changes or new works
+based on the software according to [Changes and New Works
+License](#changes-and-new-works-license).
+
+## Distribution License
+
+The licensor grants you an additional copyright license
+to distribute copies of the software.  Your license
+to distribute covers distributing the software with
+changes and new works permitted by [Changes and New Works
+License](#changes-and-new-works-license).
+
+## Notices
+
+You must ensure that anyone who gets a copy of any part of
+the software from you also gets a copy of these terms or the
+URL for them above, as well as copies of any plain-text lines
+beginning with `Required Notice:` that the licensor provided
+with the software.  For example:
+
+> Required Notice: Copyright Yoyodyne, Inc. (http://example.com)
+
+## Changes and New Works License
+
+The licensor grants you an additional copyright license to
+make changes and new works based on the software for any
+permitted purpose.
+
+## Patent License
+
+The licensor grants you a patent license for the software that
+covers patent claims the licensor can license, or becomes able
+to license, that you would infringe by using the software.
+
+## Noncommercial Purposes
+
+Any noncommercial purpose is a permitted purpose.
+
+## Personal Uses
+
+Personal use for research, experiment, and testing for
+the benefit of public knowledge, personal study, private
+entertainment, hobby projects, amateur pursuits, or religious
+observance, without any anticipated commercial application,
+is use for a permitted purpose.
+
+## Noncommercial Organizations
+
+Use by any charitable organization, educational institution,
+public research organization, public safety or health
+organization, environmental protection organization,
+or government institution is use for a permitted purpose
+regardless of the source of funding or obligations resulting
+from the funding.
+
+## Fair Use
+
+You may have "fair use" rights for the software under the
+law. These terms do not limit them.
+
+## No Other Rights
+
+These terms do not allow you to sublicense or transfer any of
+your licenses to anyone else, or prevent the licensor from
+granting licenses to anyone else.  These terms do not imply
+any other licenses.
+
+## Patent Defense
+
+If you make any written claim that the software infringes or
+contributes to infringement of any patent, your patent license
+for the software granted under these terms ends immediately. If
+your company makes such a claim, your patent license ends
+immediately for work on behalf of your company.
+
+## Violations
+
+The first time you are notified in writing that you have
+violated any of these terms, or done anything with the software
+not covered by your licenses, your licenses can nonetheless
+continue if you come into full compliance with these terms,
+and take practical steps to correct past violations, within
+32 days of receiving notice.  Otherwise, all your licenses
+end immediately.
+
+## No Liability
+
+***As far as the law allows, the software comes as is, without
+any warranty or condition, and the licensor will not be liable
+to you for any damages arising out of these terms or the use
+or nature of the software, under any kind of legal claim.***
+
+## Definitions
+
+The **licensor** is the individual or entity offering these
+terms, and the **software** is the software the licensor makes
+available under these terms.
+
+**You** refers to the individual or entity agreeing to these
+terms.
+
+**Your company** is any legal entity, sole proprietorship,
+or other kind of organization that you work for, plus all
+organizations that have control over, are under the control of,
+or are under common control with that organization.  **Control**
+means ownership of substantially all the assets of an entity,
+or the power to direct its management and policies by vote,
+contract, or otherwise.  Control can be direct or indirect.
+
+**Your licenses** are all the licenses granted to you for the
+software under these terms.
+
+**Use** means anything you do with the software requiring one
+of your licenses.