fix(pybind): pinned pybind to 3.0.0 for ABI compatibility

updated to the version of libcomposition which fixes the atomic header installation directory

.gitignore

@@ -110,3 +110,5 @@ output/
 scratch/
 
 node_modules/
+
+*.whl

build-config/libcomposition/meson.build

@@ -2,7 +2,8 @@ composition_p = subproject('libcomposition',
   default_options: [
     'pkg_config=' + get_option('pkg_config').to_string(),
     'build_tests=' + get_option('build_tests').to_string(),
-    'build_examples=false'
+    'build_examples=false',
+    'build_python=' + get_option('build_python').to_string()
 ])
 comp_dep  = composition_p.get_variable('composition_dep')
 libcomposition = composition_p.get_variable('libcomposition')

build-config/libconfig/meson.build

@@ -2,6 +2,7 @@ config_p = subproject('libconfig',
   default_options:[
     'pkg_config=' + get_option('pkg_config').to_string(),
     'build_tests=' + get_option('build_tests').to_string(),
-    'build_examples=false'
-    ])
+    'build_examples=false',
+    'build_python=' + get_option('build_python').to_string()
+  ])
 config_dep  = config_p.get_variable('config_dep')

build-config/libconstants/meson.build

@@ -1,8 +1,9 @@
 const_p = subproject('libconstants', default_options: [
     'pkg_config=' + get_option('pkg_config').to_string(),
     'build_tests=' + get_option('build_tests').to_string(),
-    'build_examples=false'
-  ])
+    'build_examples=false',
+    'build_python=' + get_option('build_python').to_string()
+ ])
 const_dep  = const_p.get_variable('const_dep')
 libconst = const_p.get_variable('libconst')
 

build-config/liblogging/meson.build

@@ -1,7 +1,8 @@
 logging_p = subproject('liblogging', default_options: [
     'pkg_config=' + get_option('pkg_config').to_string(),
     'build_tests=' + get_option('build_tests').to_string(),
-    'build_examples=false'
+    'build_examples=false',
+    'build_python=' + get_option('build_python').to_string()
   ])
 liblogging = logging_p.get_variable('liblogging')
 

build-config/meson.build

@@ -1,16 +1,16 @@
-if get_option('build_lib_comp') or get_option('build_lib_all') or get_option('build_python')
-    subdir('libcomposition')
-endif
 if get_option('build_lib_config') or get_option('build_lib_all') or get_option('build_python')
     subdir('libconfig')
 endif
 if get_option('build_lib_const') or get_option('build_lib_all') or get_option('build_python')
     subdir('libconstants')
 endif
-if get_option('build_lib_log') or get_option('build_lib_all')
+if get_option('build_lib_log') or get_option('build_lib_all') or get_option('build_python')
     subdir('liblogging')
 endif
-if get_option('build_lib_plugin') or get_option('build_lib_all')
+if get_option('build_lib_comp') or get_option('build_lib_all') or get_option('build_python')
+    subdir('libcomposition')
+endif
+if get_option('build_lib_plugin') or get_option('build_lib_all') and not get_option('build_python')
     subdir('libplugin')
 endif
 

build-python/meson.build

@@ -1,5 +1,10 @@
 py_installation = import('python').find_installation('python3', pure: false)
 
+if host_machine.system() == 'darwin'
+    fourdst_ext_rpath = '@loader_path/lib'
+else
+    fourdst_ext_rpath = '$ORIGIN/lib'
+endif
 py_mod = py_installation.extension_module(
     '_phys',
     sources: [
@@ -16,6 +21,8 @@ py_mod = py_installation.extension_module(
     ],
     cpp_args : ['-UNDEBUG'],
     install : true,
+    build_rpath: fourdst_ext_rpath,
+    install_rpath: fourdst_ext_rpath,
     subdir: 'fourdst',
 )
 

meson.build

@@ -1,8 +1,15 @@
-project('fourdst', 'cpp', version: 'v0.9.20', default_options: ['cpp_std=c++23'], meson_version: '>=1.5.0')
+project('fourdst', 'cpp', version: 'v0.10.6', default_options: ['cpp_std=c++23'], meson_version: '>=1.5.0')
 
 add_project_arguments('-fvisibility=default', language: 'cpp')
 
-
+if get_option('build_python')
+    py_installation = import('python').find_installation('python3', pure: false)
+    fourdst_wheel_libdir    = 'fourdst/lib'        # relative to the python platlib
+    fourdst_wheel_headerdir = 'fourdst/include'
+else
+    fourdst_wheel_libdir    = ''
+    fourdst_wheel_headerdir = ''
+endif
 # Configure vendor libraries
 subdir('build-config')
 

pyproject.toml

@@ -1,14 +1,10 @@
 [build-system]
-requires = [
-    "meson-python>=0.15.0", # Use a recent version
-    "meson>=1.6.0",        # Specify your Meson version requirement
-    "pybind11>=2.10"       # pybind11 headers needed at build time
-]
+requires = ["meson-python>=0.19,<0.20", "meson>=1.9.1,<1.10", "pybind11==3.0.0"]
 build-backend = "mesonpy"
 
 [project]
 name = "fourdst"  # Choose your Python package name
-version = "v0.9.11" # Your project's version
+dynamic = ["version"]
 description = "Python interface to the utility fourdst modules from the 4D-STAR project"
 readme = "readme.md"
 license = { file = "LICENSE.txt" } # Reference your license file [cite: 2]
@@ -33,6 +29,12 @@ dependencies = [
 
 [project.scripts]
 fourdst-cli = "fourdst.cli.main:app"
+fourdst-compiler-flags = "fourdst:get_compiler_flags_formatted"
+fourdst-include-dirs = "fourdst:get_include_dirs"
+fourdst-lib-dirs = "fourdst:get_lib_dirs"
+fourdst-rpath-flags = "fourdst:get_rpath_flags"
+fourdst-version = "fourdst:print_fourdst_version"
+fourdst-extra-flags = "fourdst:get_extra_flags"
 
 [tool.meson-python.args]
 setup = [

src-pybind/composition/bindings.cpp

@@ -3,6 +3,7 @@
 #include <pybind11/stl_bind.h> // Needed for binding std::vector, std::map etc. if needed directly
 
 #include <string>
+#include <ranges>
 
 #include "fourdst/composition/composition.h"
 #include "fourdst/atomic/atomicSpecies.h"
@@ -10,9 +11,10 @@
 #include "bindings.h"
 
 #include "fourdst/atomic/species.h"
-#include "fourdst/composition/utils.h"
+#include "fourdst/composition/utils/utils.h"
 #include "fourdst/composition/utils/composition_hash.h"
 #include "fourdst/composition/exceptions/exceptions_composition.h"
+#include "fourdst/composition/io/standard_compositions.h"
 
 namespace py = pybind11;
 
@@ -326,7 +328,127 @@ void register_comp_bindings(pybind11::module &m) {
           "Build a Composition object from a map of species to mass fractions."
      );
 
+     auto io = m.def_submodule("io", "IO library for standard solar compositions");
 
+     py::class_<fourdst::composition::io::CompositionData> (io, "CompositionData")
+     .def(py::init<>())
+     .def_readwrite("comment_str", &fourdst::composition::io::CompositionData::comment_str)
+     .def_readwrite("he_abundance", &fourdst::composition::io::CompositionData::he_abundance)
+     .def_readwrite("requires_atomic_weight", &fourdst::composition::io::CompositionData::requires_atomic_weight)
+     .def_property("elements",
+             [](fourdst::composition::io::CompositionData &self) -> const std::vector<std::string>& {
+                 return self.elements;
+             },
+             [](fourdst::composition::io::CompositionData &self, const std::vector<std::string> &value) {
+                 self.elements = value;
+             },
+             py::return_value_policy::reference_internal
+     )
+     .def_property("abundances",
+             [](fourdst::composition::io::CompositionData &self) -> const std::vector<double>& {
+                 return self.abundances;
+             },
+             [](fourdst::composition::io::CompositionData &self, const std::vector<double> &value) {
+                 self.abundances = value;
+             },
+             py::return_value_policy::reference_internal
+     );
+
+     py::class_<fourdst::composition::io::IsotopicPercentage>(io, "IsotopicPercentage")
+     .def(py::init<>())
+     .def_readwrite("comment_str", &fourdst::composition::io::IsotopicPercentage::comment_str)
+     .def_property("atomic_numbers",
+          [](fourdst::composition::io::IsotopicPercentage &self) -> const std::vector<int>& {
+               return self.atomic_numbers;
+          },
+          [](fourdst::composition::io::IsotopicPercentage &self, const std::vector<int> &value) {
+               self.atomic_numbers = value;
+          },
+          py::return_value_policy::reference_internal
+     )
+     .def_property("elements",
+          [](fourdst::composition::io::IsotopicPercentage &self) -> const std::vector<std::string>& {
+               return self.elements;
+          },
+          [](fourdst::composition::io::IsotopicPercentage &self, const std::vector<std::string> &value) {
+               self.elements = value;
+          },
+          py::return_value_policy::reference_internal
+     )
+     .def_property("mass_numbers",
+          [](fourdst::composition::io::IsotopicPercentage &self) -> const std::vector<int>& {
+               return self.mass_numbers;
+          },
+          [](fourdst::composition::io::IsotopicPercentage &self, const std::vector<int> &value) {
+               self.mass_numbers = value;
+          },
+          py::return_value_policy::reference_internal
+     )
+     .def_property("percentages",
+          [](fourdst::composition::io::IsotopicPercentage &self) -> const std::vector<double>& {
+               return self.percentages;
+          },
+          [](fourdst::composition::io::IsotopicPercentage &self, const std::vector<double> &value) {
+               self.percentages = value;
+          },
+          py::return_value_policy::reference_internal
+     );
+
+     py::enum_<fourdst::composition::io::SolarCompositions>(io,"SolarCompositions")
+     .value("AG89", fourdst::composition::io::SolarCompositions::AG89)
+     .value("GN93", fourdst::composition::io::SolarCompositions::GN93)
+     .value("GS98", fourdst::composition::io::SolarCompositions::GS98)
+     .value("L03", fourdst::composition::io::SolarCompositions::L03)
+     .value("AGS05", fourdst::composition::io::SolarCompositions::AGS05)
+     .value("AGSS09", fourdst::composition::io::SolarCompositions::AGSS09)
+     .value("A09_Przybilla", fourdst::composition::io::SolarCompositions::A09_Przybilla)
+     .value("MB22_photospheric", fourdst::composition::io::SolarCompositions::MB22_photospheric)
+     .value("AAG21_photospheric", fourdst::composition::io::SolarCompositions::AAG21_photospheric)
+     .value("L09", fourdst::composition::io::SolarCompositions::L09)
+     .export_values();
+
+     py::enum_<fourdst::composition::io::IsotopicPercentages>(io,"IsotopicPercentages")
+     .value("L03", fourdst::composition::io::IsotopicPercentages::L03)
+     .value("L09", fourdst::composition::io::IsotopicPercentages::L09);
+
+     io.attr("SolarCompositions_to_string_map") = fourdst::composition::io::SolarCompositions_to_string_map;
+     io.attr("IsotopicPercentages_to_string_map") = fourdst::composition::io::IsotopicPercentages_to_string_map;
+
+     io.def("get_raw_standard_solar_composition_data",
+          []() -> std::vector<unsigned char> {
+               std::span<const unsigned char> raw = fourdst::composition::io::get_raw_standard_solar_composition_data();
+               return std::ranges::to<std::vector<unsigned char>>(raw);
+          }
+     );
+
+     py::class_<fourdst::composition::io::ChemicalFileParser>(io,"ChemicalFileParser")
+     .def(py::init<>())
+     .def_static("parse_composition_data",
+          &fourdst::composition::io::ChemicalFileParser::parse_composition_data,
+          py::arg("data"),
+          py::arg("scheme")
+     )
+     .def_static("parse_isotopic_percentage",
+          &fourdst::composition::io::ChemicalFileParser::parse_isotopic_percentage,
+          py::arg("data"),
+          py::arg("scheme")
+     );
+
+     m.def("get_composition_record",
+          py::overload_cast<const std::string&, const std::string&, double, double>(&fourdst::composition::get_composition_record),
+          py::arg("metal_fraction_scheme"),
+          py::arg("isotopic_percentage_scheme"),
+          py::arg("initial_z"),
+          py::arg("initial_y")
+     );
+
+     m.def("get_composition_record",
+          py::overload_cast<fourdst::composition::io::SolarCompositions, fourdst::composition::io::IsotopicPercentages, double, double>(&fourdst::composition::get_composition_record),
+          py::arg("metal_fraction_scheme"),
+          py::arg("isotopic_percentage_scheme"),
+          py::arg("initial_z"),
+          py::arg("initial_y")
+     );
 }
 
 void register_species_bindings(pybind11::module &chem_submodule) {

src-pybind/fourdst/__init__.py

@@ -3,12 +3,66 @@ from __future__ import annotations
 import sys
 
 from ._phys import atomic, composition, constants, config
+from ._phys.composition import utils, io
 
 sys.modules['fourdst.atomic'] = atomic
 sys.modules['fourdst.composition'] = composition
 sys.modules['fourdst.constants'] = constants
 sys.modules['fourdst.config'] = config
+sys.modules['fourdst.composition.utils'] = utils
+sys.modules['fourdst.composition.io'] = io
 
 __all__ = ['atomic', 'composition', 'constants', 'config', 'core', 'cli']
 
-__version__ = 'v0.9.11'
+from importlib.metadata import version, PackageNotFoundError
+
+try:
+    __version__ = version("fourdst")
+except PackageNotFoundError:
+    __version__ = "0.0.0+unknown"
+
+import os
+from pathlib import Path
+from typing import List
+
+_PACKAGE_DIR = Path(__file__).resolve().parent
+
+def get_lib_dirs() -> List[str]:
+    return [
+        os.fspath(_PACKAGE_DIR / "lib"),
+        os.fspath(_PACKAGE_DIR / "lib" / "vendor"),
+    ]
+
+def get_include_dirs() -> List[str]:
+    return [
+        os.fspath(_PACKAGE_DIR / "include"),
+        os.fspath(_PACKAGE_DIR / "include" / "fourdst" / "vendor"),
+    ]
+
+def get_rpath_flags() -> List[str]:
+    return ["-Wl,-rpath," + os.fspath(_PACKAGE_DIR / "lib")]
+
+def get_lib_flags() -> List[str]:
+    flags = ["-L" + d for d in get_lib_dirs()]
+    flags += ["-lcomposition", "-llogging", "-lconst", "-lreflect_cpp"]
+    flags += get_rpath_flags()
+    return flags
+
+def get_include_flags() -> List[str]:
+    return ["-I" + d for d in get_include_dirs()]
+
+def get_compiler_flags() -> List[str]:
+    return get_include_flags() + get_lib_flags()
+
+def get_extra_flags() -> List[str]:
+    return ['-fPIC', '-std=c++23']
+
+def get_compiler_flags_formatted() -> int:
+    flags = get_compiler_flags()
+    flags.extend(get_extra_flags())
+    print(' '.join(flags))
+    return 0
+
+def print_fourdst_version() -> int:
+    print("fourdst version: " + __version__)
+    return 0

subprojects/libcomposition.wrap

@@ -1,4 +1,4 @@
 [wrap-git]
 url = https://github.com/4D-STAR/libcomposition.git
-revision = v2.3.1
+revision = v2.4.9
 depth = 1

subprojects/libconfig.wrap

@@ -1,4 +1,4 @@
 [wrap-git]
 url = https://github.com/4D-STAR/libconfig.git
-revision = v2.2.2
+revision = v2.2.10
 depth = 1

subprojects/libconstants.wrap

@@ -1,4 +1,4 @@
 [wrap-git]
 url = https://github.com/4D-STAR/libconstants.git
-revision = v1.1.1
+revision = v1.1.7
 depth = 1

subprojects/liblogging.wrap

@@ -1,4 +1,4 @@
 [wrap-git]
 url = https://github.com/4D-STAR/liblogging.git
-revision = v1.1.1
+revision = v1.1.7
 depth = 1

subprojects/packagefiles/pybind11/LICENSE.build

@@ -0,0 +1,19 @@
+Copyright (c) 2021 The Meson development team
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

subprojects/packagefiles/pybind11/meson.build

@@ -0,0 +1,8 @@
+project('pybind11', 'cpp',
+        version : 'v3.0.0',
+        license : 'BSD-3-Clause')
+
+pybind11_incdir = include_directories('include')
+
+pybind11_dep = declare_dependency(
+  include_directories : pybind11_incdir)

subprojects/pybind11.wrap

@@ -1,13 +1,8 @@
-[wrap-file]
-directory = pybind11-2.13.5
-source_url = https://github.com/pybind/pybind11/archive/refs/tags/v2.13.5.tar.gz
-source_filename = pybind11-2.13.5.tar.gz
-source_hash = b1e209c42b3a9ed74da3e0b25a4f4cd478d89d5efbb48f04b277df427faf6252
-patch_filename = pybind11_2.13.5-1_patch.zip
-patch_url = https://wrapdb.mesonbuild.com/v2/pybind11_2.13.5-1/get_patch
-patch_hash = ecb031b830481560b3d8487ed63ba4f5509a074be42f5d19af64d844c795e15b
-source_fallback_url = https://github.com/mesonbuild/wrapdb/releases/download/pybind11_2.13.5-1/pybind11-2.13.5.tar.gz
-wrapdb_version = 2.13.5-1
+[wrap-git]
+url = https://github.com/pybind/pybind11.git
+revision = v3.0.0
+depth = 1
+patch_directory = pybind11
 
 [provide]
 pybind11 = pybind11_dep

utils/wheels/build-wheels-linux_aarch64.sh

@@ -0,0 +1,51 @@
+#!/usr/bin/env bash
+set -euo pipefail
+
+# Must be run on an aarch64 Linux host (uses docker so arm macos is fine so long as as the daemon is running)
+
+if [[ $# -ne 1 ]]; then
+  echo "Usage: $0 <git-repo-url>"
+  echo "Example: $0 https://github.com/4D-STAR/fourdst"
+  exit 1
+fi
+
+REPO_URL="$1"
+WORK_DIR="$(pwd)"
+WHEEL_DIR="${WORK_DIR}/wheels_linux_aarch64"
+
+echo "➤ Creating wheel output directory at ${WHEEL_DIR}"
+mkdir -p "${WHEEL_DIR}"
+
+TMPDIR="$(mktemp -d)"
+echo "➤ Cloning ${REPO_URL} → ${TMPDIR}/project"
+git clone --depth 1 "${REPO_URL}" "${TMPDIR}/project"
+
+IMAGE="tboudreaux/manylinux_2_28_aarch64_boost_1_88_0:latest"
+
+docker run --rm \
+  -v "${WHEEL_DIR}":/io/wheels \
+  -v "${TMPDIR}/project":/io/project \
+  "${IMAGE}" \
+  /bin/bash -eux -c '
+    cd /io/project
+    RAW=/tmp/raw_wheels
+
+    for PY in /opt/python/*/bin/python; do
+      "$PY" -m pip install --upgrade pip
+
+      rm -rf "$RAW"; mkdir -p "$RAW"
+
+       CC=clang CXX=clang++ "$PY" -m pip wheel . \
+        --no-deps \
+        -w "$RAW" -vv
+
+      for whl in "$RAW"/*.whl; do
+        auditwheel repair "$whl" -w /io/wheels
+      done
+    done
+
+    echo "Linux aarch64 wheels ready in /io/wheels"
+  '
+
+echo "Done. Repaired wheels in ${WHEEL_DIR}"
+rm -rf "${TMPDIR}"

utils/wheels/build-wheels-linux_x86_64.sh

@@ -0,0 +1,51 @@
+#!/usr/bin/env bash
+set -euo pipefail
+
+if [[ $# -ne 1 ]]; then
+  echo "Usage: $0 <git-repo-url>"
+  echo "Example: $0 https://github.com/4D-STAR/fourdst"
+  exit 1
+fi
+
+REPO_URL="$1"
+WORK_DIR="$(pwd)"
+WHEEL_DIR="${WORK_DIR}/wheels_linux_x86_64"
+
+echo "➤ Creating wheel output directory at ${WHEEL_DIR}"
+mkdir -p "${WHEEL_DIR}"
+
+TMPDIR="$(mktemp -d)"
+echo "➤ Cloning ${REPO_URL} → ${TMPDIR}/project"
+git clone --depth 1 "${REPO_URL}" "${TMPDIR}/project"
+
+IMAGE="tboudreaux/manylinux_2_28_x86_64_boost_1_88_0:latest"
+
+docker run --rm \
+  -v "${WHEEL_DIR}":/io/wheels \
+  -v "${TMPDIR}/project":/io/project \
+  "${IMAGE}" \
+  /bin/bash -eux -c '
+    cd /io/project
+    RAW=/tmp/raw_wheels
+
+    for PY in /opt/python/*/bin/python; do
+      "$PY" -m pip install --upgrade pip
+
+      rm -rf "$RAW"; mkdir -p "$RAW"
+
+      CC=clang CXX=clang++ "$PY" -m pip wheel . \
+        --no-deps \
+        --config-settings=setup-args=-Dunity=on \
+        -w "$RAW" -vv
+
+      # Repair only the freshly built wheel into the shared output dir.
+      for whl in "$RAW"/*.whl; do
+        auditwheel repair "$whl" -w /io/wheels
+      done
+    done
+
+    echo "Linux x86_64 wheels ready in /io/wheels"
+  '
+
+echo "Done. Repaired wheels in ${WHEEL_DIR}"
+rm -rf "${TMPDIR}"

utils/wheels/build-wheels-macos_aarch64.sh

@@ -0,0 +1,74 @@
+#!/usr/bin/env bash
+set -euo pipefail
+
+# Must be run on an Apple Silicon (arm64) Mac.
+
+if [[ $(uname -m) != "arm64" ]]; then
+  echo "Error: This script is intended to run on an Apple Silicon (arm64) Mac."
+  exit 1
+fi
+
+if [[ $# -ne 1 ]]; then
+  echo "Usage: $0 <git-repo-url>"
+  echo "Example: $0 https://github.com/4D-STAR/fourdst"
+  exit 1
+fi
+
+REPO_URL="$1"
+WORK_DIR="$(pwd)"
+WHEEL_DIR="${WORK_DIR}/wheels_macos_aarch64_tmp"
+FINAL_WHEEL_DIR="${WORK_DIR}/wheels_macos_aarch64"
+
+echo "➤ Creating wheel output directories"
+mkdir -p "${WHEEL_DIR}"
+mkdir -p "${FINAL_WHEEL_DIR}"
+
+TMPDIR="$(mktemp -d)"
+echo "➤ Cloning ${REPO_URL} → ${TMPDIR}/project"
+git clone --depth 1 "${REPO_URL}" "${TMPDIR}/project"
+cd "${TMPDIR}/project"
+
+export MACOSX_DEPLOYMENT_TARGET=15.0
+
+PYTHON_VERSIONS=("3.9.23" "3.10.18" "3.11.13" "3.12.11" "3.13.5" "3.13.5t" "3.14.0rc1" "3.14.0rc1t" "3.14-dev" "3.14t-dev" )
+
+if ! command -v pyenv &> /dev/null; then
+    echo "Error: pyenv not found. Please install it to manage Python versions."
+    echo "       Then run installPyEnvVersions.sh to install the interpreters above."
+    exit 1
+fi
+eval "$(pyenv init -)"
+
+for PY_VERSION in "${PYTHON_VERSIONS[@]}"; do
+  (
+    set -e
+
+    pyenv shell "${PY_VERSION}"
+    PY="$(pyenv which python)"
+
+    echo "----------------------------------------------------------------"
+    echo "➤ Building for $($PY --version) on macOS arm64"
+    echo "----------------------------------------------------------------"
+
+    "$PY" -m pip install --upgrade pip
+    "$PY" -m pip install "meson>=1.9.1,<1.10" "meson-python>=0.19,<0.20" "pybind11>=2.10" delocate
+
+    echo "➤ Building wheel with ccache enabled"
+    echo "➤ Found meson version $(meson --version)"
+
+    CC="ccache clang" CXX="ccache clang++" "$PY" -m pip wheel . \
+      --no-deps --no-build-isolation -w "${WHEEL_DIR}" -v
+
+    CURRENT_WHEEL=$(find "${WHEEL_DIR}" -name "*.whl" | head -n 1)
+
+    echo "➤ Repairing wheel with delocate"
+    delocate-wheel -w "${FINAL_WHEEL_DIR}" "$CURRENT_WHEEL"
+
+    rm "$CURRENT_WHEEL"
+  )
+done
+
+rm -rf "${TMPDIR}"
+rm -rf "${WHEEL_DIR}"
+
+echo "➤ All builds complete. Artifacts in ${FINAL_WHEEL_DIR}"

utils/wheels/installPyEnvVersions.sh

@@ -0,0 +1,16 @@
+#!/bin/bash
+# Install every interpreter the macOS arm64 build matrix iterates over.
+# Run once before build-wheels-macos_aarch64.sh.
+
+pyenv install -s 3.9.23
+pyenv install -s 3.10.18
+pyenv install -s 3.11.13
+pyenv install -s 3.12.11
+pyenv install -s 3.13.5
+pyenv install -s 3.13.5t
+pyenv install -s 3.14.0rc1
+pyenv install -s 3.14.0rc1t
+pyenv install -s 3.14-dev
+pyenv install -s 3.14t-dev
+pyenv install -s 3.15-dev
+pyenv install -s 3.15t-dev

utils/wheels/readme.md

@@ -0,0 +1,42 @@
+# Wheel Generation
+
+This directory contains scripts to generate precompiled Python wheels for **fourdst**.
+
+## Notes
+
+- macOS wheels can only be generated on macOS.
+- aarch64 wheels can only be generated on an aarch64 machine.
+- x86_64 wheels can only be generated on an x86_64 machine.
+- Linux wheels can be generated on any Linux machine, but the target architecture must match the host architecture (Docker runs natively, there is no emulation here).
+- Running each script takes **a very long time** (potentially most of a day, depending on the machine) and needs roughly 2 GB of disk space.
+- For the macOS build you must have all the listed Python versions installed via `pyenv`. Run `installPyEnvVersions.sh` first to install them.
+- The old duplicate-RPATH workaround (`repair_wheel_macos.sh` + `fix_rpaths.py`) is **no longer needed** — the meson-python bug that caused it has been fixed, so the macOS script repairs with a plain `delocate-wheel` pass. Those two files can be deleted.
+
+## Usage
+
+Once you are on the correct machine, run the script for your target platform, passing the repository URL. For example, to build the macOS arm64 wheels:
+
+```bash
+./build-wheels-macos_aarch64.sh https://github.com/4D-STAR/fourdst
+```
+
+For Linux:
+
+```bash
+./build-wheels-linux_x86_64.sh  https://github.com/4D-STAR/fourdst   # on an x86_64 host
+./build-wheels-linux_aarch64.sh https://github.com/4D-STAR/fourdst   # on an aarch64 host
+```
+
+Each script writes its repaired, redistributable wheels to a per-platform directory (e.g. `wheels_macos_aarch64/`, `wheels_linux_x86_64/`).
+
+## Publishing
+
+Once every platform's wheels are generated (which generally requires multiple machines), copy them all into a single directory — assume it is called `wheels/` at the repository root — then, from the repository root:
+
+```bash
+python -m pip install --upgrade build twine
+python -m build --sdist --outdir wheels   # adds the source distribution
+twine upload wheels/*
+```
+
+This uploads every wheel plus the sdist to PyPI (also slow, since it has to upload all of them).