isodec 2.0.0b2__tar.gz

isodec-2.0.0b2/.github/workflows/docs.yml

@@ -0,0 +1,48 @@
+name: Documentation
+
+on:
+  push:
+    branches: [main]
+    paths: ["docs/**", "mkdocs.yml", "pyproject.toml", ".github/workflows/docs.yml"]
+  pull_request:
+    paths: ["docs/**", "mkdocs.yml", "pyproject.toml", ".github/workflows/docs.yml"]
+  workflow_dispatch:
+
+permissions:
+  contents: read
+  pages: write
+  id-token: write
+
+concurrency:
+  group: pages
+  cancel-in-progress: false
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          submodules: recursive
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.13"
+      - uses: actions/configure-pages@v6
+        if: github.event_name != 'pull_request'
+      - run: python -m pip install ".[docs]"
+      - run: python -m mkdocs build --strict
+      - uses: actions/upload-pages-artifact@v5
+        if: github.event_name != 'pull_request'
+        with:
+          path: site
+
+  deploy:
+    if: github.event_name != 'pull_request'
+    needs: build
+    runs-on: ubuntu-latest
+    environment:
+      name: github-pages
+      url: ${{ steps.deployment.outputs.page_url }}
+    steps:
+      - uses: actions/deploy-pages@v5
+        id: deployment

isodec-2.0.0b2/.github/workflows/publish.yml

@@ -0,0 +1,203 @@
+name: Build and publish
+
+on:
+  workflow_dispatch:
+    inputs:
+      publish_to_pypi:
+        description: Also publish release artifacts to PyPI?
+        required: true
+        default: "false"
+        type: choice
+        options: ["false", "true"]
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+
+env:
+  ONEAPI_WINDOWS_URL: https://registrationcenter-download.intel.com/akdlm/IRC_NAS/bae85ab1-cfcd-4251-8d42-a0c27949ea33/intel-oneapi-toolkit-2026.0.0.193_offline.exe
+  ONEAPI_WINDOWS_VERSION: 2026.0.0.193
+  ONEAPI_WINDOWS_COMPONENTS: intel.oneapi.win.cpp-dpcpp-common
+
+jobs:
+  metadata:
+    runs-on: ubuntu-latest
+    outputs:
+      version: ${{ steps.version.outputs.version }}
+      tag: ${{ steps.version.outputs.tag }}
+    steps:
+      - uses: actions/checkout@v6
+      - id: version
+        shell: bash
+        env:
+          PUBLISHED_TAG: ${{ github.event.release.tag_name }}
+        run: |
+          version="$(sed -nE 's/^__version__[[:space:]]*=[[:space:]]*"([^"]+)".*/\1/p' isodec/_version.py)"
+          test -n "$version"
+          tag="v$version"
+          if [[ "${{ github.event_name }}" == "release" && "$PUBLISHED_TAG" != "$tag" ]]; then
+            echo "Release tag does not match isodec/_version.py" >&2
+            exit 1
+          fi
+          echo "version=$version" >> "$GITHUB_OUTPUT"
+          echo "tag=$tag" >> "$GITHUB_OUTPUT"
+
+  windows:
+    runs-on: windows-latest
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          submodules: recursive
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.13"
+      - run: python -m pip install --upgrade build
+      - name: Build and test MSVC comparison wheel
+        shell: pwsh
+        run: |
+          python -m build --wheel --outdir dist-msvc
+          python -m venv "${{ runner.temp }}\msvc-test"
+          $python = "${{ runner.temp }}\msvc-test\Scripts\python.exe"
+          $wheel = (Get-ChildItem 'dist-msvc\*.whl').FullName
+          & $python -m pip install $wheel pytest
+          Push-Location "${{ runner.temp }}"
+          & $python -m pytest "${{ github.workspace }}\tests" --import-mode=importlib
+          Pop-Location
+      - name: Install Intel oneAPI compiler
+        shell: cmd
+        run: |
+          curl.exe --fail --location --retry 5 --output "%RUNNER_TEMP%\oneapi.exe" "%ONEAPI_WINDOWS_URL%"
+          start /b /wait "" "%RUNNER_TEMP%\oneapi.exe" -s -x -f "%RUNNER_TEMP%\oneapi-extracted" --log extract.log
+          "%RUNNER_TEMP%\oneapi-extracted\bootstrapper.exe" -s --action install --components=%ONEAPI_WINDOWS_COMPONENTS% --eula=accept -p=NEED_VS2022_INTEGRATION=0 --log-dir=.
+      - name: Build Intel release wheel
+        shell: cmd
+        run: |
+          call "C:\Program Files (x86)\Intel\oneAPI\setvars-vcvarsall.bat" vs2022
+          call "C:\Program Files (x86)\Intel\oneAPI\compiler\latest\env\vars.bat"
+          set "CC=icx-cl"
+          set "CXX=icx-cl"
+          set "CMAKE_GENERATOR=Ninja"
+          set "CMAKE_ARGS=-DISODEC_REQUIRE_INTELLLVM=ON -DISOGEN_REQUIRE_INTELLLVM=ON"
+          python -m build --wheel --outdir dist
+      - uses: actions/upload-artifact@v7
+        with:
+          name: wheel-Windows
+          path: dist/*.whl
+          if-no-files-found: error
+
+  linux:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          submodules: recursive
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.13"
+      - run: sudo apt-get update && sudo apt-get install --yes libfftw3-dev
+      - run: python -m pip install --upgrade build auditwheel patchelf
+      - run: python -m build --wheel
+      - run: mkdir wheelhouse && auditwheel repair dist/*.whl --wheel-dir wheelhouse
+      - run: rm dist/*.whl && mv wheelhouse/*.whl dist/
+      - uses: actions/upload-artifact@v7
+        with:
+          name: wheel-Linux
+          path: dist/*.whl
+          if-no-files-found: error
+
+  macos:
+    strategy:
+      matrix:
+        include:
+          - runner: macos-15-intel
+            arch: x86_64
+          - runner: macos-14
+            arch: arm64
+    runs-on: ${{ matrix.runner }}
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          submodules: recursive
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.13"
+      - name: Install macOS native dependency
+        run: |
+          brew untap aws/tap 2>/dev/null || true
+          brew install fftw
+      - run: python -m pip install --upgrade build delocate
+      - run: python -m build --wheel
+      - run: mkdir wheelhouse && delocate-wheel --require-archs "${{ matrix.arch }}" -w wheelhouse -v dist/*.whl
+      - run: rm dist/*.whl && mv wheelhouse/*.whl dist/
+      - uses: actions/upload-artifact@v7
+        with:
+          name: wheel-macOS-${{ matrix.arch }}
+          path: dist/*.whl
+          if-no-files-found: error
+
+  sdist:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          submodules: recursive
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.13"
+      - run: python -m pip install --upgrade build twine
+      - run: python -m build --sdist
+      - run: python -m twine check dist/*
+      - uses: actions/upload-artifact@v7
+        with:
+          name: source-distribution
+          path: dist/*.tar.gz
+          if-no-files-found: error
+
+  github-release:
+    if: github.event_name == 'workflow_dispatch'
+    needs: [metadata, windows, linux, macos, sdist]
+    runs-on: ubuntu-latest
+    permissions:
+      contents: write
+    steps:
+      - uses: actions/download-artifact@v8
+        with:
+          pattern: wheel-*
+          path: dist
+          merge-multiple: true
+      - uses: actions/download-artifact@v8
+        with:
+          name: source-distribution
+          path: dist
+      - env:
+          GH_TOKEN: ${{ github.token }}
+          RELEASE_TAG: ${{ needs.metadata.outputs.tag }}
+        run: gh release create "$RELEASE_TAG" dist/* --repo "$GITHUB_REPOSITORY" --target "$GITHUB_SHA" --title "$RELEASE_TAG" --generate-notes
+
+  publish:
+    if: >-
+      always() &&
+      (github.event_name == 'release' || github.event.inputs.publish_to_pypi == 'true') &&
+      (github.event_name == 'release' || needs.github-release.result == 'success') &&
+      needs.metadata.result == 'success' && needs.windows.result == 'success' &&
+      needs.linux.result == 'success' && needs.macos.result == 'success' &&
+      needs.sdist.result == 'success'
+    needs: [metadata, windows, linux, macos, sdist, github-release]
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/isodec
+    permissions:
+      id-token: write
+    steps:
+      - uses: actions/download-artifact@v8
+        with:
+          pattern: wheel-*
+          path: dist
+          merge-multiple: true
+      - uses: actions/download-artifact@v8
+        with:
+          name: source-distribution
+          path: dist
+      - uses: pypa/gh-action-pypi-publish@release/v1

isodec-2.0.0b2/.github/workflows/tests.yml

@@ -0,0 +1,111 @@
+name: Tests
+
+on:
+  push:
+  pull_request:
+
+permissions:
+  contents: read
+
+jobs:
+  test:
+    name: ${{ matrix.os }} / Python ${{ matrix.python-version }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - os: ubuntu-latest
+            python-version: "3.9"
+          - os: ubuntu-latest
+            python-version: "3.10"
+          - os: ubuntu-latest
+            python-version: "3.11"
+          - os: ubuntu-latest
+            python-version: "3.12"
+          - os: ubuntu-latest
+            python-version: "3.13"
+          - os: windows-latest
+            python-version: "3.13"
+          - os: macos-14
+            python-version: "3.13"
+          - os: macos-15-intel
+            python-version: "3.13"
+
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          submodules: recursive
+
+      - uses: actions/setup-python@v6
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install Linux native dependency
+        if: runner.os == 'Linux'
+        run: sudo apt-get update && sudo apt-get install --yes libfftw3-dev
+
+      - name: Install macOS native dependency
+        if: runner.os == 'macOS'
+        run: |
+          brew untap aws/tap 2>/dev/null || true
+          brew install fftw
+
+      - name: Install package and test dependencies
+        run: python -m pip install ".[test]"
+
+      - name: Run tests outside the source tree
+        working-directory: ${{ runner.temp }}
+        run: python -m pytest "${{ github.workspace }}/tests" --import-mode=importlib
+
+  linux-arm64:
+    name: ubuntu-24.04-arm / Python 3.13
+    runs-on: ubuntu-24.04-arm
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          submodules: recursive
+
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.13"
+          architecture: arm64
+
+      - name: Install FFTW
+        run: sudo apt-get update && sudo apt-get install --yes libfftw3-dev
+
+      - name: Install package and test dependencies
+        run: python -m pip install ".[test]"
+
+      - name: Run native ARM64 regression tests
+        working-directory: ${{ runner.temp }}
+        run: python -m pytest "${{ github.workspace }}/tests" --import-mode=importlib
+
+  windows-arm64:
+    name: windows-11-arm / Python 3.14
+    runs-on: windows-11-arm
+    steps:
+      - uses: actions/checkout@v6
+        with:
+          submodules: recursive
+
+      - uses: actions/setup-python@v6
+        with:
+          python-version: "3.14"
+          architecture: arm64
+
+      - name: Install ARM64 FFTW with vcpkg
+        shell: pwsh
+        run: |
+          $vcpkgRoot = (Resolve-Path -LiteralPath $env:VCPKG_INSTALLATION_ROOT).Path.Replace('\', '/')
+          & "$vcpkgRoot/vcpkg.exe" install fftw3:arm64-windows
+          if ($LASTEXITCODE -ne 0) { exit $LASTEXITCODE }
+          "CMAKE_GENERATOR_PLATFORM=ARM64" >> $env:GITHUB_ENV
+          "CMAKE_ARGS=-DCMAKE_TOOLCHAIN_FILE=$vcpkgRoot/scripts/buildsystems/vcpkg.cmake -DVCPKG_TARGET_TRIPLET=arm64-windows -DFFTW3_ROOT=$vcpkgRoot/installed/arm64-windows" >> $env:GITHUB_ENV
+
+      - name: Install package and test dependencies
+        run: python -m pip install ".[test]"
+
+      - name: Run native ARM64 regression tests
+        working-directory: ${{ runner.temp }}
+        run: python -m pytest "${{ github.workspace }}/tests" --import-mode=importlib

isodec-2.0.0b2/.gitignore

@@ -0,0 +1,13 @@
+/isodec/src/.idea/
+/isodec/src/cmake-build-release-intel-oneapi/
+/isodec/src/cmake-build-release-wsl/
+/isodec/src/CMakeFiles/
+/.idea
+/.venv/
+/build/
+/dist/
+/site/
+/.pytest_cache/
+/**/__pycache__/
+/*.egg-info/
+/wheelhouse/

isodec-2.0.0b2/.gitmodules

@@ -0,0 +1,3 @@
+[submodule "extern/IsoGen"]
+	path = extern/IsoGen
+	url = https://github.com/michaelmarty/IsoGen.git

isodec-2.0.0b2/CITATION.cff

@@ -0,0 +1,44 @@
+cff-version: 1.2.0
+message: If you use IsoDec, please cite the IsoDec and IsoGen method papers.
+title: IsoDec
+type: software
+authors:
+  - family-names: Marty
+    given-names: Michael T.
+    email: mtmarty@utexas.edu
+abstract: Charge-state assignment and deconvolution of isotopically resolved mass spectra.
+version: "2.0.0"
+repository-code: "https://github.com/michaelmarty/IsoDec"
+url: "https://michaelmarty.github.io/IsoDec/"
+license: BSD-3-Clause
+keywords:
+  - mass spectrometry
+  - charge-state assignment
+  - deconvolution
+  - isotope distribution
+
+preferred-citation:
+  type: article
+  authors:
+    - family-names: Pavek
+      given-names: John G.
+    - family-names: Bollis
+      given-names: Nicholas E.
+    - family-names: Grimes
+      given-names: Josiah
+    - family-names: Shortreed
+      given-names: Michael R.
+    - family-names: Smith
+      given-names: Lloyd M.
+    - family-names: Marty
+      given-names: Michael T.
+  title: "A Fast Neural Network for Isotopic Charge State Assignment"
+  journal: Journal of the American Chemical Society
+  year: 2025
+  month: 6
+  volume: 147
+  issue: 25
+  start: 21610
+  end: 21620
+  doi: 10.1021/jacs.5c03162
+  url: "https://doi.org/10.1021/jacs.5c03162"

isodec-2.0.0b2/LICENSE

@@ -0,0 +1,28 @@
+BSD 3-Clause License
+
+Copyright (c) 2026, Michael Marty
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its
+   contributors may be used to endorse or promote products derived from
+   this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

isodec-2.0.0b2/MANIFEST.in

@@ -0,0 +1,15 @@
+include .gitmodules
+include LICENSE
+include README.md
+include PUBLISHING.md
+include THIRD_PARTY_NOTICES.md
+include pyproject.toml
+include mkdocs.yml
+recursive-include docs *.md
+recursive-include tests *.py *.txt
+recursive-include isodec *.py *.c *.h *.bin *.pth *.cmake CMakeLists.txt
+include extern/IsoGen/LICENSE
+recursive-include extern/IsoGen/src *.c *.cpp *.h *.lib CMakeLists.txt COPYING COPYRIGHT
+prune isodec/src/cmake-build-release-intel-oneapi
+prune isodec/src/cmake-build-release-wsl
+prune isodec/src/CMakeFiles

isodec-2.0.0b2/PKG-INFO

@@ -0,0 +1,121 @@
+Metadata-Version: 2.4
+Name: isodec
+Version: 2.0.0b2
+Summary: Charge-state assignment and deconvolution of isotopically resolved mass spectra
+Keywords: mass spectrometry,charge state,deconvolution,isotope distribution
+Author-Email: "Michael T. Marty" <mtmarty@utexas.edu>
+License-Expression: BSD-3-Clause
+License-File: LICENSE
+License-File: THIRD_PARTY_NOTICES.md
+License-File: extern/IsoGen/LICENSE
+License-File: extern/IsoGen/src/fftw/COPYING
+License-File: extern/IsoGen/src/fftw/COPYRIGHT
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: Microsoft :: Windows
+Classifier: Operating System :: MacOS :: MacOS X
+Classifier: Operating System :: POSIX :: Linux
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Project-URL: Homepage, https://github.com/michaelmarty/IsoDec
+Project-URL: Repository, https://github.com/michaelmarty/IsoDec
+Project-URL: Issues, https://github.com/michaelmarty/IsoDec/issues
+Project-URL: Documentation, https://michaelmarty.github.io/IsoDec/
+Requires-Python: >=3.9
+Requires-Dist: matplotlib>=3.7
+Requires-Dist: numba<0.62,>=0.57; sys_platform == "darwin" and platform_machine == "x86_64"
+Requires-Dist: numba>=0.57; sys_platform != "darwin" or platform_machine != "x86_64"
+Requires-Dist: numpy>=1.23
+Requires-Dist: pandas>=2.0
+Requires-Dist: pyisogen>=1.0.8
+Requires-Dist: scipy>=1.9
+Provides-Extra: test
+Requires-Dist: pytest>=8; extra == "test"
+Provides-Extra: docs
+Requires-Dist: mkdocs>=1.6; extra == "docs"
+Provides-Extra: training
+Requires-Dist: matchms>=0.26; extra == "training"
+Requires-Dist: torch>=2.1; extra == "training"
+Provides-Extra: unidec
+Requires-Dist: UniDec>=8.2.1; extra == "unidec"
+Provides-Extra: release
+Requires-Dist: build>=1.2; extra == "release"
+Requires-Dist: twine>=5; extra == "release"
+Description-Content-Type: text/markdown
+
+# IsoDec
+
+IsoDec assigns charge states and deconvolves isotopically resolved mass
+spectrometry data. Its native core uses [IsoGen](https://github.com/michaelmarty/IsoGen)
+for peptide and RNA isotope distributions.
+
+## Installation
+
+Install a published wheel:
+
+```shell
+python -m pip install isodec
+```
+
+IsoDec supports Python 3.9 and newer on 64-bit Windows, Linux, and macOS.
+Compatible wheels include the native IsoDec and IsoGen libraries. A source
+build requires CMake 3.22.1 or newer, a C/C++ compiler, FFTW, and an initialized
+IsoGen submodule:
+
+```shell
+git clone --recurse-submodules https://github.com/michaelmarty/IsoDec.git
+python -m pip install ./IsoDec
+```
+
+## Python usage
+
+```python
+import numpy as np
+from isodec import IsoDecRuntime
+
+spectrum = np.loadtxt("spectrum.txt")
+engine = IsoDecRuntime()
+peaks = engine.batch_process_spectrum(spectrum, centroided=True)
+
+for peak in peaks:
+    print(peak.mz, peak.z, peak.monoiso, peak.matchedintensity)
+```
+
+TXT, DAT, CSV, and NPZ single-scan spectra are supported without UniDec. Raw
+vendor files, mzML/mzXML, and I2MS import use UniDec's extensive importer stack:
+
+```shell
+python -m pip install "isodec[unidec]"
+```
+
+## Command line
+
+```shell
+isodec spectrum.txt --centroided -o assigned_peaks.tsv
+python -m isodec --help
+```
+
+## Development
+
+```shell
+git submodule update --init --recursive
+python -m pip install -e ".[test]"
+python -m pytest
+```
+
+Documentation sources live in `docs/` and are built with MkDocs. Release and
+wheel-building details are in [PUBLISHING.md](PUBLISHING.md).
+
+## License and citation
+
+IsoDec is released under the BSD 3-Clause License. See
+[THIRD_PARTY_NOTICES.md](THIRD_PARTY_NOTICES.md) for IsoGen, FFTW, and Intel
+runtime notices. When using IsoDec, please cite Pavek et al.,
+“[A Fast Neural Network for Isotopic Charge State Assignment](https://doi.org/10.1021/jacs.5c03162),”
+*J. Am. Chem. Soc.* **2025**, *147*, 21610–21620. Machine-readable metadata is
+provided in [CITATION.cff](CITATION.cff).

isodec-2.0.0b2/PUBLISHING.md

@@ -0,0 +1,41 @@
+# Building and publishing IsoDec
+
+IsoDec uses scikit-build-core. Every wheel compiles `isodeclib` and the pinned
+IsoGen submodule, then installs both native libraries beside one another in
+`isodec/bin`.
+
+## Prepare a release
+
+1. Update `isodec/_version.py` and `CITATION.cff`.
+2. Update release notes and verify the intended IsoGen submodule commit.
+3. Run `git submodule update --init --recursive` and the full test suite.
+4. Review `THIRD_PARTY_NOTICES.md` and the bundled license files.
+5. Push the release commit and run the **Build and publish** workflow.
+
+The workflow builds Windows, Linux, macOS Intel, and macOS Apple Silicon
+wheels plus a source distribution. A manual run creates the matching GitHub
+release and can publish through PyPI trusted publishing.
+
+## Local build
+
+```shell
+git submodule update --init --recursive
+python -m pip install --upgrade build twine
+python -m build
+python -m twine check dist/*
+```
+
+Source builds require CMake, a C/C++ compiler, and FFTW. Windows uses the FFTW
+import library in IsoGen. Linux distributions typically provide FFTW through
+`libfftw3-dev`; on macOS use `brew install fftw`.
+
+Test the wheel in a clean environment from outside the repository:
+
+```shell
+python -m venv wheel-test
+wheel-test/Scripts/python -m pip install dist/isodec-*.whl
+wheel-test/Scripts/python -m pytest tests --import-mode=importlib
+```
+
+Use `wheel-test/bin/python` on Linux and macOS. Linux wheels are repaired with
+auditwheel and macOS wheels with delocate so FFTW is bundled.