phonon-charge-pdf 2.0.0__tar.gz

phonon_charge_pdf-2.0.0/.gitattributes

@@ -0,0 +1,14 @@
+# Set the default behavior, in case people don't have core.autocrlf set.
+* text=auto
+
+# Explicitly declare text files you want to always be normalized and converted
+# to native line endings on checkout.
+*.f90 text
+*.py text
+*.md text
+*.toml text
+*.yaml text
+Dockerfile* text
+
+# Denote all files that are truly binary and should not be modified.
+*.sif binary

phonon_charge_pdf-2.0.0/.github/workflows/LICENSE.txt

@@ -0,0 +1,77 @@
+***********************************
+*** Formal Terms and Conditions ***
+***********************************
+
+All files in this directory and all sub-directories (except where otherwise
+noted) are subject to the following copyright and licensing terms:
+
+
+****************************
+
+*** Copyright Notice ***
+
+Fortran mimetic abstraction language (Formal) Copyright (c) 2026,
+The Regents of the University of California, through Lawrence Berkeley
+National Laboratory (subject to receipt of any required approvals from the
+U.S. Dept. of Energy). All rights reserved.
+
+If you have questions about your rights to use or distribute this software,
+please contact Berkeley Lab's Intellectual Property Office at
+IPO@lbl.gov.
+
+NOTICE.  This Software was developed under funding from the U.S. Department
+of Energy and the U.S. Government consequently retains certain rights.  As
+such, the U.S. Government has been granted for itself and others acting on
+its behalf a paid-up, nonexclusive, irrevocable, worldwide license in the
+Software to reproduce, distribute copies to the public, prepare derivative
+works, and perform publicly and display publicly, and to permit others to
+do so.
+
+
+****************************
+
+*** License Agreement ***
+
+Fortran mimetic abstraction language (Formal) Copyright (c) 2026,
+The Regents of the University of California, through Lawrence Berkeley
+National Laboratory (subject to receipt of any required approvals from the
+U.S. Dept. of Energy). All rights reserved.
+
+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 University of California, Lawrence Berkeley
+National Laboratory, U.S. Dept. of Energy 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 OWNER 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.
+
+You are under no obligation whatsoever to provide any bug fixes, patches,
+or upgrades to the features, functionality or performance of the source
+code ("Enhancements") to anyone; however, if you choose to make your
+Enhancements available either publicly, or directly to Lawrence Berkeley
+National Laboratory, without imposing a separate written license agreement
+for such Enhancements, then you hereby grant the following license: a
+non-exclusive, royalty-free perpetual license to install, use, modify,
+prepare derivative works, incorporate into other computer software,
+distribute, and sublicense such enhancements or derivative works thereof,
+in binary and source code form.

phonon_charge_pdf-2.0.0/.github/workflows/build.yml

@@ -0,0 +1,317 @@
+# Copyright (c) 2026, The Regents of the University of California
+# Terms of use are as specified in LICENSE.txt
+
+name: Build
+
+on: [push, pull_request]
+
+defaults:
+  run:
+    shell: bash
+
+jobs:
+  build:
+    name: ${{ matrix.compiler }}-${{ matrix.version }} (${{ matrix.os }})
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [macos-26, macos-15, macos-15-intel, ubuntu-24.04]
+        compiler: [ gfortran ]
+        version: [ 15 ]
+        extra_flags: [ -g -O3 ]
+
+        exclude:
+          - os: ubuntu-24.04
+            version: 15 # no package available
+
+        include:
+          # --- LLVM flang coverage ---
+
+          # macos-15-intel is deliberately NOT covered here: flang is a Tier 3
+          # Homebrew formula there and Intel bottles for it are unreliable, so
+          # `brew install flang` compiles LLVM + flang from source, ~4 hours,
+          # every run -- not a flake, reproduced and timed via the GitHub API.
+          # gfortran still covers it above (it has a stable bottle everywhere).
+          # macos-26 (Apple Silicon) isn't covered here either, pending
+          # confirmation Homebrew has a flang bottle for it yet -- it only
+          # replaced the deprecated macos-14 runner in the gfortran-only list
+          # above, same reasoning as macos-14 before it. The macos-15 (Apple
+          # Silicon) entry below already gives real flang-on-macOS signal,
+          # with a working bottle, in a couple of minutes.
+          - os: macos-15
+            compiler: flang
+            version: 21
+
+          # https://hub.docker.com/r/snowstep/llvm/tags
+          - os: ubuntu-24.04
+            compiler: flang
+            version: latest
+            container: snowstep/llvm:noble
+          - os: ubuntu-22.04
+            compiler: flang
+            version: latest
+            container: snowstep/llvm:jammy
+
+          # https://hub.docker.com/r/phhargrove/llvm-flang/tags
+          - os: ubuntu-24.04
+            compiler: flang
+            version: 22
+            container: phhargrove/llvm-flang:22.1.3-latest
+          - os: ubuntu-24.04
+            compiler: flang
+            version: 21
+            container: phhargrove/llvm-flang:21.1.0-latest
+          - os: ubuntu-24.04
+            compiler: flang
+            version: 20
+            container: phhargrove/llvm-flang:20.1.0-latest
+          - os: ubuntu-24.04
+            compiler: flang
+            version: 19
+            extra_flags: -g -mmlir -allow-assumed-rank -O3
+            container: phhargrove/llvm-flang:19.1.1-latest
+
+          # --- Intel coverage ---
+
+          # https://hub.docker.com/r/intel/fortran-essentials/tags
+          - os: ubuntu-24.04
+            compiler: ifx
+            version: 2025.2.0
+            error_stop_code: 128
+            container: intel/fortran-essentials:2025.2.0-0-devel-ubuntu24.04
+
+          - os: ubuntu-24.04
+            compiler: ifx
+            version: 2025.2.2
+            error_stop_code: 128
+            container: intel/fortran-essentials:2025.2.2-0-devel-ubuntu24.04
+
+          - os: ubuntu-24.04
+            compiler: ifx
+            version: latest
+            error_stop_code: 128
+            container: intel/fortran-essentials:latest
+
+    container:
+      image: ${{ matrix.container }}
+
+    env:
+      COMPILER_VERSION: ${{ matrix.version }}
+      FC: ${{ matrix.compiler }}
+      FFLAGS: ${{ matrix.extra_flags }}
+      FPM_FLAGS:  --profile release --verbose
+
+    steps:
+    - name: Install Dependencies Ubuntu
+      if: ${{ contains(matrix.os, 'ubuntu') && matrix.compiler == 'gfortran' && matrix.version == '15' }}
+      run: |
+        sudo apt-get update
+        sudo apt list -a 'gfortran-*'
+        sudo apt install -y gfortran-${COMPILER_VERSION} build-essential
+        sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-${COMPILER_VERSION} 100 \
+        --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${COMPILER_VERSION}
+
+
+    - name: Install Ubuntu Container Dependencies
+      if: ${{ contains(matrix.os, 'ubuntu') && matrix.container != '' && !contains(matrix.container, 'phhargrove') }}
+      run: |
+        set -x
+        apt update
+        apt install -y build-essential pkg-config make git curl
+
+    - name: Install macOS Dependencies
+      if: contains(matrix.os, 'macos')
+      run: |
+        set -x
+        brew update
+        # fpm binary distribution for macOS requires gfortran shared libraries from gcc@12
+        brew install gcc@12
+
+    - name: Install LLVM flang on macOS
+      if: contains(matrix.os, 'macos') && matrix.compiler == 'flang'
+      run: |
+        set -x
+        brew install llvm@${COMPILER_VERSION} flang
+        # workaround issue #228: clang cannot find homebrew flang's C header
+        for p in /opt/homebrew /usr/local $(brew --prefix) ; do find $p/Cellar/flang -name ISO_Fortran_binding.h 2>/dev/null || true ; done
+        echo "CFLAGS=-I$(dirname $(find $(brew --prefix)/Cellar/flang -name ISO_Fortran_binding.h | head -1)) ${CFLAGS}" >> "$GITHUB_ENV"
+        # Prepend homebrew clang to PATH:
+        echo "PATH=$(brew --prefix)/opt/llvm/bin:${PATH}" >> "$GITHUB_ENV"
+
+    - name: Checkout code
+      uses: actions/checkout@v4
+      with:
+        # setuptools-scm (pyproject.toml) derives the package version from
+        # the nearest git tag. This step runs after the dependency-install
+        # steps above, not first: on the apt-based containers, git isn't
+        # installed yet at the very start of the job, and actions/checkout
+        # silently falls back to a tarball download via the GitHub REST
+        # API with no .git directory at all when it can't find git on
+        # PATH -- no history, no tags, regardless of fetch-depth/
+        # fetch-tags below. None of the steps above need the checkout.
+        fetch-depth: 0
+        fetch-tags: true
+
+    - name: Setup Compilers
+      run: |
+        set -x
+        if test "$FC" = "flang" ; then \
+          echo "FPM_FC=flang-new" >> "$GITHUB_ENV" ; \
+        elif test "$FC" = "ifx" ; then \
+          echo "FPM_FC=ifx" >> "$GITHUB_ENV" ; \
+          echo "FFLAGS=-fpp $FFLAGS" >> "$GITHUB_ENV" ; \
+          echo "FFLAGS=-coarray $FFLAGS" >> "$GITHUB_ENV" ; \
+        elif test "$FC" = "lfortran" ; then \
+          echo "FPM_FC=lfortran" >> "$GITHUB_ENV" ; \
+          echo "FFLAGS=--cpp $FFLAGS" >> "$GITHUB_ENV" ; \
+        else \
+          echo "FPM_FC=gfortran-${COMPILER_VERSION}" >> "$GITHUB_ENV" ; \
+          echo "FFLAGS=-ffree-line-length-0 $FFLAGS" >> "$GITHUB_ENV" ; \
+        fi
+        if test -n "${{ matrix.error_stop_code }}" ; then \
+          echo "ERROR_STOP_CODE=${{ matrix.error_stop_code }}" >> "$GITHUB_ENV" ; \
+        else \
+          echo "ERROR_STOP_CODE=1" >> "$GITHUB_ENV" ; \
+        fi
+
+    - name: Setup FPM
+      uses: fortran-lang/setup-fpm@main
+      with:
+        github-token: ${{ secrets.GITHUB_TOKEN }}
+        fpm-version: latest
+
+    - name: Build FPM
+      if: false
+      run: |
+        set -x
+        export FPM_VERSION=0.12.0
+        curl --retry 5 -LOsS https://github.com/fortran-lang/fpm/releases/download/v$FPM_VERSION/fpm-$FPM_VERSION.F90
+        mkdir fpm-temp
+        gfortran-14 -o fpm-temp/fpm fpm-$FPM_VERSION.F90
+        echo "PATH=`pwd`/fpm-temp:${PATH}" >> "$GITHUB_ENV"
+
+    - name: Version info
+      run: |
+        echo == TOOL VERSIONS ==
+        echo Platform version info:
+        uname -a
+        if test -r /etc/os-release ; then grep -e NAME -e VERSION /etc/os-release  ; fi
+        if test -x /usr/bin/sw_vers ; then /usr/bin/sw_vers ; fi
+        echo
+        echo PATH="$PATH"
+        for tool in ${FPM_FC} fpm ; do
+          ( echo ; set -x ; w=$(which $tool) ; ls -al $w ; ls -alhL $w ; $tool --version )
+        done
+
+    - name: Generate version include
+      # src/PpqFort_m.f90 `include`s src/version.f90.inc (not committed --
+      # see scripts/generate_version_include.py), generated here from
+      # fpm.toml's version field directly in POSIX sh/sed rather than by
+      # calling that script, since several matrix jobs run in minimal
+      # third-party compiler containers with no guarantee python3 is on
+      # PATH.  Both read the same fpm.toml line, so there is nothing to
+      # keep in sync between them -- only the (stable, one-line) parsing
+      # logic is duplicated, not a value that changes every release.
+      run: |
+        set -x
+        V=$(grep '^version' fpm.toml | head -1 | sed -E 's/version[[:space:]]*=[[:space:]]*"([0-9]+)\.([0-9]+)\.([0-9]+)".*/\1 \2 \3/')
+        set -- $V
+        printf '%s\n' \
+          '! Generated by .github/workflows/build.yml from fpm.toml'"'"'s version field.' \
+          "  integer(c_int), parameter :: version_major = $1" \
+          "  integer(c_int), parameter :: version_minor = $2" \
+          "  integer(c_int), parameter :: version_patch = $3" \
+          > src/version.f90.inc
+        cat src/version.f90.inc
+
+    - name: Build and Test (Assertions OFF)
+      run: |
+        set -x
+        echo "FPM_FLAGS=${FPM_FLAGS}"
+        echo "FFLAGS=$FFLAGS"
+        fpm test                              ${FPM_FLAGS} --flag "$FFLAGS"
+
+    # Python validation of python/ppq_dist.py and python/event_generator.py
+    # against the compiled Fortran library. Skipped for:
+    # - the phhargrove/llvm-flang containers, which are minimal
+    #   (non-apt-based) images that can't reliably get a Python + pip
+    #   toolchain installed.
+    # - ifx: libband_distribution.so (via its -coarray dependency on
+    #   libjulienne.so) needs an Intel coarray-runtime symbol
+    #   (for_rtl_ICAF_NUM_IMAGES_TEAM) that's apparently only resolved when
+    #   linked into a full ifx-built executable (as fpm test's own driver
+    #   is) -- loading the shared library standalone via ctypes.CDLL hits
+    #   `OSError: undefined symbol`. Getting ctypes to load an
+    #   Intel-coarray-enabled .so outside Intel's own build/launch machinery
+    #   is a separate problem from wiring Python into CI; left for later.
+    - name: Install Python
+      if: ${{ !contains(matrix.container, 'phhargrove') && matrix.compiler != 'ifx' }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.12'
+
+    - name: Install band_distribution (pip, editable)
+      if: ${{ !contains(matrix.container, 'phhargrove') && matrix.compiler != 'ifx' }}
+      run: |
+        set -x
+        # Invoke the interpreter setup-python just installed by its own
+        # absolute path ($pythonLocation), not a bare `python`/`pip`: inside
+        # a job container, PATH updates from setup-python's $GITHUB_PATH
+        # don't reliably take effect by the next step's `docker exec`, so a
+        # bare `python` can silently resolve to the container's own
+        # system interpreter instead (no numpy installed there). Using
+        # -m pip also sidesteps the installed `pip` wrapper script, whose
+        # shebang carries the *host* runner's tool-cache path -- one more
+        # path that doesn't resolve inside the container.
+        #
+        # An editable install of the whole package (pyproject.toml's [test]
+        # extra covers everything below, not a bare numpy/scipy/... list)
+        # so CI also validates that `pip install` itself works, not just
+        # the modules it happens to install.
+        "$pythonLocation/bin/python" -m pip install -e ".[test]"
+
+    - name: Validate pip packaging (graceful degradation without Fortran)
+      if: ${{ !contains(matrix.container, 'phhargrove') && matrix.compiler != 'ifx' }}
+      run: |
+        set -x
+        # Deliberately before "Install compiled library to lib/": the
+        # point is to prove the package imports and its pure-Python half
+        # (event_generator.py) works with no Fortran library anywhere on
+        # the system, while PpqPDF fails clearly at construction instead
+        # of silently succeeding.
+        "$pythonLocation/bin/python" test/python/test_pip_packaging.py
+
+    - name: Install compiled library to lib/
+      if: ${{ !contains(matrix.container, 'phhargrove') && matrix.compiler != 'ifx' }}
+      run: |
+        set -x
+        fpm install --prefix=. ${FPM_FLAGS} --flag "$FFLAGS"
+
+    - name: Validate ppq_dist.py against the compiled library
+      if: ${{ !contains(matrix.container, 'phhargrove') && matrix.compiler != 'ifx' }}
+      run: |
+        set -x
+        # Prepend a relative `lib`, don't replace LD_LIBRARY_PATH/
+        # DYLD_LIBRARY_PATH outright: setup-python's portable Python build
+        # needs its own entry already in there (to find libpython itself)
+        # on the container jobs. And it must be relative, not
+        # ${{ github.workspace }}: that context expression is always the
+        # host runner's path, even inside a job container where the
+        # checkout is bind-mounted at a different path -- a relative path
+        # resolves against the shell's cwd, which is the checkout root
+        # either way.
+        export LD_LIBRARY_PATH="lib${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}"
+        export DYLD_LIBRARY_PATH="lib${DYLD_LIBRARY_PATH:+:$DYLD_LIBRARY_PATH}"
+        "$pythonLocation/bin/python" test/python/test_PpqFort.py
+        "$pythonLocation/bin/python" test/python/test_PpqFort_vectorFuncs.py
+        "$pythonLocation/bin/python" test/python/test_safe_integrator_multimodal.py
+
+    - name: Validate the event generator against the compiled PDFs (smoke test)
+      if: ${{ !contains(matrix.container, 'phhargrove') && matrix.compiler != 'ifx' }}
+      run: |
+        set -x
+        export LD_LIBRARY_PATH="lib${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}"
+        export DYLD_LIBRARY_PATH="lib${DYLD_LIBRARY_PATH:+:$DYLD_LIBRARY_PATH}"
+        "$pythonLocation/bin/python" test/python/test_chisquare_nr_simulator.py 100 64
+        "$pythonLocation/bin/python" test/python/test_chisquare_er_simulator.py 100 64

phonon_charge_pdf-2.0.0/.github/workflows/publish.yml

@@ -0,0 +1,62 @@
+# Copyright (c) 2026, The Regents of the University of California
+# Terms of use are as specified in LICENSE.txt
+
+name: Publish to PyPI
+
+on:
+  push:
+    tags:
+      - 'v*.*.*'
+  workflow_dispatch: {}
+
+jobs:
+  build:
+    name: Build sdist and wheel
+    runs-on: ubuntu-24.04
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+        with:
+          # setuptools-scm derives the version from the nearest git tag --
+          # see the matching comment in build.yml.
+          fetch-depth: 0
+          fetch-tags: true
+
+      - name: Install Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.12'
+
+      - name: Build sdist and wheel
+        run: |
+          set -x
+          python -m pip install build
+          python -m build
+
+      - name: Upload build artifacts
+        uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+  publish:
+    name: Publish to PyPI
+    needs: build
+    runs-on: ubuntu-24.04
+    # Only an actual version tag publishes; workflow_dispatch is for a dry
+    # -run build (the job above) without pushing anything to PyPI.
+    if: startsWith(github.ref, 'refs/tags/v')
+    environment: pypi
+    permissions:
+      # Required for PyPI Trusted Publishing (OIDC) -- no API token stored
+      # as a secret. See https://docs.pypi.org/trusted-publishers/.
+      id-token: write
+    steps:
+      - name: Download build artifacts
+        uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1

phonon_charge_pdf-2.0.0/.gitignore

@@ -0,0 +1,49 @@
+# ignore image files
+*.sif
+
+# ignore object and shared object files
+*.so
+*.o
+
+# ignore operating system files and temp files
+.DS_Store
+~*
+*.swp
+
+# Compiler-generated files
+a.out
+*.exe
+*.mod
+*.smod
+*.sub
+*.a
+*.so
+*.o
+*.dylib
+*.dll
+
+# Ford-generated documentation folder
+doc/html
+
+# Python bytecode caches
+__pycache__/
+
+# pip/setuptools build artifacts (pip install -e ., python -m build)
+*.egg-info/
+build/
+dist/
+
+# Regenerable PDF grid caches (keyed to the .so hash; rebuild on demand)
+*.npz
+
+# fpm install output
+bin/
+
+# Slurm output and normgrid run artifacts (slurm/normgrid.sbatch writes these)
+logs/
+results/
+
+# Generated from fpm.toml's version field by scripts/generate_version_include.py;
+# run that script before building (every Dockerfile does) -- never commit the
+# output, or it can silently go stale when fpm.toml's version is bumped.
+src/version.f90.inc

phonon_charge_pdf-2.0.0/CITATION.cff

@@ -0,0 +1,42 @@
+cff-version: 1.2.0
+message: "If you use this software, please cite it using the metadata below."
+title: band_distribution
+type: software
+abstract: >-
+  Probability densities of (Ep, Eq) -- total phonon and total charge energy -- for
+  electron recoils (PpqG) and nuclear recoils (PpqN) in cryogenic germanium dark matter
+  detectors, given a set of detector parameters.  A Fortran library parallelized with
+  do concurrent, with Python bindings, region-normalization integrals, and precomputed
+  normalization tables for MCMC.
+authors:
+  - family-names: Roberts
+    given-names: Amy
+    affiliation: University of Colorado Denver
+    orcid: "https://orcid.org/0000-0001-8538-9155"
+  - family-names: Rouson
+    given-names: Damian
+    affiliation: Lawrence Berkeley National Laboratory
+    orcid: "https://orcid.org/0000-0002-2344-868X"
+repository-code: "https://github.com/det-lab/band_distribution"
+license: BSD-3-Clause
+keywords:
+  - dark matter
+  - germanium detectors
+  - Fano factor
+  - nuclear recoil
+  - electron recoil
+  - Fortran
+references:
+  - type: data
+    title: band_distribution normalization tables
+    doi: 10.5281/zenodo.23048215   # concept DOI: all versions (new windows are added as versions)
+    authors:
+      - family-names: Roberts
+        given-names: Amy
+        orcid: "https://orcid.org/0000-0001-8538-9155"
+      - family-names: Rouson
+        given-names: Damian
+        orcid: "https://orcid.org/0000-0002-2344-868X"
+    notes: >-
+      Precomputed region-normalization tables used by python/ppq_pdf.py and fetched by
+      python/cli/normtables.py (python/cli/table_registry.json).

phonon_charge_pdf-2.0.0/Dockerfile_gfortran

@@ -0,0 +1,92 @@
+# Ubuntu 26.04 LTS ships gfortran 15.2 as the default gfortran package,
+# which supports the do concurrent locality specifiers (including the
+# Fortran 2023 reduce clause) this project requires.
+FROM ubuntu:26.04
+
+ENV DEBIAN_FRONTEND=noninteractive
+
+# Version of the repository to build: leave unset (default) to build from
+# this local checkout, including any uncommitted changes; set to a tag or
+# commit hash (--build-arg GIT_REF=v0.9.0) to instead clone and check out
+# that exact revision from GitHub, ignoring the local checkout.
+ARG GIT_REF=""
+
+# python3-numpy/python3-scipy provide the packages needed by the python
+# test scripts; python-is-python3 lets them be invoked as `python`
+RUN apt-get update && apt-get install -y \
+    git \
+    curl \
+    ca-certificates \
+    vim \
+    gfortran \
+    python3 \
+    python-is-python3 \
+    python3-numpy \
+    python3-scipy \
+    python3-pip \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/*
+
+# matplotlib/equibin/lintsampler are needed by the chi-square validation
+# scripts under test/python/ (test_chisquare_*.py, chisquare_harness.py,
+# sample_from_pdf.py); not available via apt, unlike numpy/scipy above.
+# Matches the same three packages environment.yaml installs for the
+# ifx/flang containers.  h5py is for the precomputed normalization
+# tables (python/cli/normgrid.py), pooch for fetching the published ones
+# (python/cli/normtables.py).
+RUN pip install --break-system-packages --no-cache-dir \
+    matplotlib equibin lintsampler h5py pooch
+
+# Set up working directory
+WORKDIR /app
+
+# Install fpm from source (bootstraps itself with gfortran)
+# There is an fpm package on conda but building from source gives a
+# newer version
+RUN git clone https://github.com/fortran-lang/fpm \
+    && cd fpm \
+    && ./install.sh
+
+ENV PATH="/root/.local/bin:${PATH}"
+
+# Stage the source: defaults to this local checkout; if GIT_REF is set,
+# the RUN step below discards this and clones that revision instead.
+COPY src /tmp/band_src/src/
+COPY test /tmp/band_src/test
+COPY fpm.toml /tmp/band_src/
+COPY python /tmp/band_src/python/
+COPY scripts /tmp/band_src/scripts/
+
+RUN if [ -n "$GIT_REF" ]; then \
+        echo "Building band_distribution @ $GIT_REF (overriding local checkout)" && \
+        rm -rf /tmp/band_src && \
+        git clone https://github.com/det-lab/band_distribution.git /tmp/band_src && \
+        cd /tmp/band_src && git checkout "$GIT_REF"; \
+    else \
+        echo "Building band_distribution from the local checkout"; \
+    fi
+
+RUN mkdir -p /app/src /app/test /app/python /app/scripts \
+    && cp -r /tmp/band_src/src/. /app/src/ \
+    && cp -r /tmp/band_src/test/. /app/test/ \
+    && cp -r /tmp/band_src/python/. /app/python/ \
+    && cp -r /tmp/band_src/scripts/. /app/scripts/ \
+    && cp /tmp/band_src/fpm.toml /app/ \
+    && rm -rf /tmp/band_src
+
+# version.f90.inc (PpqFort_version(); not committed, see the script) must
+# exist before fpm build/test -- it is a plain `include` in src/PpqFort_m.f90
+RUN python scripts/generate_version_include.py
+
+# Now compile the fortran code
+RUN fpm test --compiler gfortran --profile release --flag "-march=native -fopenmp -ftree-parallelize-loops=4 -fcoarray=single -fPIC"
+RUN fpm install --prefix=. --flag "-march=native -fopenmp -ftree-parallelize-loops=4 -fcoarray=single -fPIC"
+
+# Needed to find the appropriate .so files from within python
+ENV LD_LIBRARY_PATH=/app/lib
+
+# Published normalization tables (python/cli/table_registry.json), fetched and
+# hash-checked at build time -- HPC compute nodes often have no internet.
+# python/cli/normtables.py (and so PpqPDF(ppqn_table=NAME)) finds them here.
+ENV BAND_TABLES_DIR=/app/tables
+RUN mkdir -p /app/tables && python /app/python/cli/normtables.py fetch --all