Add pip packaging

.github/workflows/pypackaging.yml

@@ -0,0 +1,100 @@
+name: Python Packaging
+
+on:
+  workflow_dispatch:
+    inputs:
+      overrideVersion:
+        description: Manually force a version
+  pull_request:
+  push:
+    branches:
+      - master
+      - release_[0-9]+
+    tags:
+      - v[0-9]+.[0-9]+.[0-9]+*
+  release:
+    types:
+      - published
+
+env:
+  ADIOS2_CUSTOM_VERSION_OVERRIDE: ${{ github.event.inputs.overrideVersion }}
+
+jobs:
+  make_sdist:
+    name: Make SDist
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Generate common version file
+        run: cmake -P scripts/ci/gh-actions/config/adios-version.cmake && echo VERSION.TXT
+
+      - name: Build SDist
+        run: pipx run build --sdist
+
+      - uses: actions/upload-artifact@v3
+        with:
+          path: dist/*.tar.gz
+
+  build_wheels:
+    name: Wheel on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        # os: [ubuntu-latest, windows-latest, macos-latest]
+        os: [ubuntu-latest]
+
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Generate common version file
+        run: cmake -P scripts/ci/gh-actions/config/adios-version.cmake && echo VERSION.TXT
+
+      - uses: pypa/cibuildwheel@v2.16
+        env:
+          CIBW_BUILD: cp*-manylinux_x86_64
+
+      - name: Upload wheels
+        uses: actions/upload-artifact@v3
+        with:
+          path: wheelhouse/*.whl
+
+  upload_pypi:
+    needs: [build_wheels, make_sdist]
+    environment: pypi
+    permissions:
+      id-token: write
+    runs-on: ubuntu-latest
+    if: github.event_name == 'release' && github.event.action == 'published'
+    steps:
+      - uses: actions/download-artifact@v3
+        with:
+          name: artifact
+          path: dist
+
+      - name: Publish package distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+
+  upload_test_pypi:
+    needs: [build_wheels, make_sdist]
+    environment: testpypi
+    permissions:
+      id-token: write
+    runs-on: ubuntu-latest
+    # Upload to Test PyPI for every commit on main branch
+    if: github.event_name == 'push' && github.event.ref == 'refs/heads/master'
+    steps:
+      - uses: actions/download-artifact@v3
+        with:
+          name: artifact
+          path: dist
+
+      - name: Publish package distributions to TestPyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          repository-url: https://test.pypi.org/legacy/

CMakeLists.txt

@@ -22,6 +22,19 @@ project(ADIOS2 VERSION ${ADIOS2_VERSION})
 # Some boilerplate to setup nice output directories
 #------------------------------------------------------------------------------#
 include(GNUInstallDirs)
+
+if (ADIOS2_USE_PIP)
+  # Only UNIX is supported currently
+  if (UNIX)
+    # Linux bundles what libraries we have when they're put beside the modules.
+    set(CMAKE_INSTALL_LIBDIR "adios2")
+    set(CMAKE_INSTALL_INCLUDEDIR "adios2/include")
+    # ELF loader settings.
+    set(CMAKE_BUILD_WITH_INSTALL_RPATH ON)
+    list(APPEND CMAKE_INSTALL_RPATH "$ORIGIN")
+  endif ()
+endif ()
+
 set(CMAKE_INSTALL_CMAKEDIR ${CMAKE_INSTALL_LIBDIR}/cmake/adios2
   CACHE STRING "Installation CMake subdirectory")
 mark_as_advanced(CMAKE_INSTALL_CMAKEDIR)
@@ -172,6 +185,8 @@ adios_option(Sodium     "Enable support for Sodium for encryption" AUTO)
 adios_option(Catalyst   "Enable support for in situ visualization plugin using ParaView Catalyst" AUTO)
 adios_option(AWSSDK     "Enable support for S3 compatible storage using AWS SDK's S3 module" OFF)
 adios_option(Derived_Variable    "Enable support for derived variables" OFF)
+adios_option(PIP        "Enable support for pip packaging" OFF)
+mark_as_advanced(ADIOS2_USE_PIP)
 include(${PROJECT_SOURCE_DIR}/cmake/DetectOptions.cmake)
 
 if(ADIOS2_HAVE_CUDA OR ADIOS2_HAVE_Kokkos_CUDA)
@@ -242,7 +257,7 @@ endif()
 
 
 set(ADIOS2_CONFIG_OPTS
-    DataMan DataSpaces HDF5 HDF5_VOL MHS SST Fortran MPI Python Blosc2 BZip2
+    DataMan DataSpaces HDF5 HDF5_VOL MHS SST Fortran MPI Python PIP Blosc2 BZip2
     LIBPRESSIO MGARD MGARD_MDR PNG SZ ZFP DAOS IME O_DIRECT Sodium Catalyst SysVShMem UCX
     ZeroMQ Profiling Endian_Reverse Derived_Variable AWSSDK GPU_Support CUDA Kokkos
     Kokkos_CUDA Kokkos_HIP Kokkos_SYCL
@@ -283,12 +298,12 @@ if(BUILD_SHARED_LIBS AND ADIOS2_RUN_INSTALL_TEST)
         set(ADIOS2_RUN_INSTALL_TEST FALSE)
       endif()
     else()
-      set(CMAKE_INSTALL_RPATH "@loader_path/${relative_base}/${CMAKE_INSTALL_LIBDIR}")
+      list(APPEND CMAKE_INSTALL_RPATH "@loader_path/${relative_base}/${CMAKE_INSTALL_LIBDIR}")
     endif()
 
   elseif(CMAKE_SYSTEM_NAME MATCHES "Linux")
     # Linux needs some specialized RPATH handling
-    set(CMAKE_INSTALL_RPATH "$ORIGIN/${relative_base}/${CMAKE_INSTALL_LIBDIR}")
+    list(APPEND CMAKE_INSTALL_RPATH "$ORIGIN/${relative_base}/${CMAKE_INSTALL_LIBDIR}")
   endif()
 endif()
 
@@ -371,8 +386,8 @@ endif()
 message("")
 message("ADIOS2 build configuration:")
 message("  ADIOS Version: ${ADIOS2_VERSION}")
-message("  C++ Compiler : ${CMAKE_CXX_COMPILER_ID} " 
-                         "${CMAKE_CXX_COMPILER_VERSION} " 
+message("  C++ Compiler : ${CMAKE_CXX_COMPILER_ID} "
+                         "${CMAKE_CXX_COMPILER_VERSION} "
                          "${CMAKE_CXX_COMPILER_WRAPPER}")
 message("    ${CMAKE_CXX_COMPILER}")
 message("")

ReadMe.md

@@ -4,6 +4,7 @@
 [![GitHub (pre-)release](https://img.shields.io/github/release/ornladios/adios2/all.svg)]()
 [![Spack Version](https://img.shields.io/spack/v/adios2.svg)](https://spack.readthedocs.io/en/latest/package_list.html#adios2)
 [![Conda Version](https://img.shields.io/conda/vn/conda-forge/adios2)](https://anaconda.org/conda-forge/adios2)
+[![PyPI version](https://badge.fury.io/py/adios2.svg)](https://badge.fury.io/py/adios2)
 
 [![Circle CI](https://circleci.com/gh/ornladios/ADIOS2.svg?style=shield)](https://circleci.com/gh/ornladios/ADIOS2)
 
@@ -23,7 +24,7 @@ ADIOS2 can be used on supercomputers, cloud systems, and personal computers.
 ADIOS2 focuses on:
 
 1. **Performance** I/O scalability in high performance computing (HPC) applications.
-2. **Adaptability** unified interfaces to allow for several modes of transport (files, memory-to-memory)  
+2. **Adaptability** unified interfaces to allow for several modes of transport (files, memory-to-memory)
 3. **Ease of Use** two-level application programming interface (APIs)
 * Full APIs for HPC applications: C++11, Fortran 90, C 99, Python 2 and 3
 * Simplified High-Level APIs for data analysis: Python 2 and 3, C++11, Matlab
@@ -63,7 +64,7 @@ For a `cmake` configuration example see [scripts/runconf/runconf.sh](https://git
 * Docker images: under [scripts/docker](https://github.com/ornladios/ADIOS2/tree/master/scripts/docker)
 
 
-Once ADIOS2 is installed refer to: 
+Once ADIOS2 is installed refer to:
 
 * [Linking ADIOS2](https://adios2.readthedocs.io/en/latest/setting_up/setting_up.html#linking-adios-2)
 
@@ -78,7 +79,7 @@ Once ADIOS2 is installed refer to:
 
 ADIOS2 is an open source project: Questions, discussion, and contributions are welcome. Join us at:
 
-- Mailing list: adios-ecp@kitware.com 
+- Mailing list: adios-ecp@kitware.com
 - Github Discussions: https://github.com/ornladios/ADIOS2/discussions
 
 ## Reporting Bugs
@@ -103,7 +104,7 @@ See the accompanying [Copyright.txt](Copyright.txt) for more details.
 
 * scripts - Project maintenance and development scripts
 
-* source - Internal source code for private components 
+* source - Internal source code for private components
 * adios2 - source directory for the ADIOS2 library to be installed under install-dir/lib/libadios2.
 * utils  - source directory for the binary utilities, to be installed under install-dir/bin
 

bindings/Python/CMakeLists.txt

@@ -49,16 +49,27 @@ set_target_properties(adios2_py PROPERTIES
 
 string(REGEX REPLACE "[^/]+" ".." relative_base "${CMAKE_INSTALL_PYTHONDIR}/adios2")
 if(CMAKE_SYSTEM_NAME MATCHES "Linux")
-  set_target_properties(adios2_py PROPERTIES
-    INSTALL_RPATH "$ORIGIN/${relative_base}/${CMAKE_INSTALL_LIBDIR}"
-  )
+  if (NOT ADIOS2_USE_PIP)
+    set_target_properties(adios2_py PROPERTIES
+      INSTALL_RPATH "$ORIGIN/${relative_base}/${CMAKE_INSTALL_LIBDIR}"
+    )
+  endif()
+endif()
+
+set(install_location ${CMAKE_INSTALL_PYTHONDIR})
+if (ADIOS2_USE_PIP)
+  set(install_location ${CMAKE_INSTALL_LIBDIR})
 endif()
 
 install(TARGETS adios2_py
-  DESTINATION ${CMAKE_INSTALL_PYTHONDIR}/adios2
+  DESTINATION ${install_location}
   COMPONENT adios2_python-python
 )
 install(FILES ${CMAKE_PYTHON_OUTPUT_DIRECTORY}/adios2/__init__.py
-  DESTINATION ${CMAKE_INSTALL_PYTHONDIR}/adios2
+  DESTINATION ${install_location}
+  COMPONENT adios2_python-python
+)
+install(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/test
+  DESTINATION ${install_location}
   COMPONENT adios2_python-python
 )

bindings/Python/test/simple_read_write.py

@@ -0,0 +1,46 @@
+import adios2
+
+import sys
+import unittest
+
+
+DATA_FILENAME = "hello-world-py.bp"
+
+class TestSimpleReadWrite(unittest.TestCase):
+
+    def _write(self, ad, greeting):
+        """write a string to a bp file"""
+        io = ad.DeclareIO("hello-world-writer")
+        var_greeting = io.DefineVariable("Greeting")
+        w = io.Open(DATA_FILENAME, adios2.Mode.Write)
+        w.BeginStep()
+        w.Put(var_greeting, greeting)
+        w.EndStep()
+        w.Close()
+        return 0
+
+    def _read(self, ad):
+        """read a string from to a bp file"""
+        io = ad.DeclareIO("hello-world-reader")
+        r = io.Open(DATA_FILENAME, adios2.Mode.Read)
+        r.BeginStep()
+        var_greeting = io.InquireVariable("Greeting")
+        message = r.Get(var_greeting)
+        r.EndStep()
+        r.Close()
+        return message
+
+    def test_simple_read_write(self):
+        """driver function"""
+        print("ADIOS2 version {0}".format(adios2.__version__))
+        ad = adios2.ADIOS()
+        greeting = "Hello World from ADIOS2"
+        self._write(ad, greeting)
+        message = self._read(ad)
+        print("{}".format(message))
+        self.assertEqual(greeting, message)
+        return 0
+
+
+if __name__ == '__main__':
+    unittest.main()

cmake/ADIOSFunctions.cmake

@@ -21,14 +21,19 @@ function(setup_version BASE)
       if(res EQUAL 0 AND out MATCHES "[^-]*-([^-]*)-g([a-f0-9]*)")
         set(ver_tweak ${CMAKE_MATCH_1})
         set(ver_gitsha ${CMAKE_MATCH_2})
-      endif()  
+      endif()
     endif()
   endif()
 
-  if(ver_tweak)
-    set(ADIOS2_VERSION ${BASE}.${ver_tweak} PARENT_SCOPE)
+  if(ADIOS2_USE_PIP AND EXISTS "${CMAKE_SOURCE_DIR}/VERSION.TXT")
+    file(READ "VERSION.TXT" version_from_file)
+    set(ADIOS2_VERSION ${version_from_file} PARENT_SCOPE)
   else()
-    set(ADIOS2_VERSION ${BASE} PARENT_SCOPE)
+    if(ver_tweak)
+      set(ADIOS2_VERSION ${BASE}.${ver_tweak} PARENT_SCOPE)
+    else()
+      set(ADIOS2_VERSION ${BASE} PARENT_SCOPE)
+    endif()
   endif()
 
   if(ver_gitsha)

cmake/DetectOptions.cmake

@@ -399,7 +399,10 @@ if(NOT SHARED_LIBS_SUPPORTED)
   endif()
 endif()
 
-if(ADIOS2_USE_Python STREQUAL AUTO)
+if(ADIOS2_USE_PIP)
+  find_package(Python 3 REQUIRED COMPONENTS Interpreter Development.Module NumPy)
+  set(ADIOS2_HAVE_PIP TRUE)
+elseif(ADIOS2_USE_Python STREQUAL AUTO)
   find_package(Python 3 COMPONENTS Interpreter Development NumPy)
   if(Python_FOUND AND ADIOS2_HAVE_MPI)
     find_package(PythonModule COMPONENTS mpi4py mpi4py/mpi4py.h)

pyproject.toml

@@ -0,0 +1,65 @@
+[build-system]
+requires = ["scikit-build-core", "numpy", "setuptools_scm>=8"]
+build-backend = "scikit_build_core.build"
+
+[project]
+name = "adios2"
+dynamic = ["version"]
+authors = [
+  { name="Caitlin Ross", email="caitlin.ross@kitware.com" },
+  { name="Chuck Atkins", email="chuck.atkins@kitware.com" },
+  { name="Greg S. Eisenhauer", email="eisen@cc.gatech.edu" },
+  { name="Junmin Gu", email="jgu@lbl.gov" },
+  { name="Norbert Podhorszki", email="pnorbert@ornl.gov" },
+  { name="Ruonan (Jason) Wang", email="wangr1@ornl.gov" },
+  { name="Scott Wittenburg", email="scott.wittenburg@kitware.com" },
+  { name="Spiros Tsalikis", email="spiros.tsalikis@kitware.com" },
+  { name="V. A. Bolea Sanchez", email="vicente.bolea@kitware.com" },
+  { name="William F. Godoy", email="godoywf@ornl.gov" },
+]
+description = "The Adaptable Input Output System version 2"
+readme = "ReadMe.md"
+requires-python = ">=3.8"
+classifiers = [
+    "Programming Language :: C++",
+    "License :: OSI Approved :: Apache Software License",
+    "Operating System :: OS Independent",
+]
+dependencies = [
+  "numpy",
+]
+
+[project.urls]
+Homepage = "https://github.com/ornladios/adios2"
+Documentation = "https://adios2.readthedocs.io/"
+"Bug Tracker" = "https://github.com/ornladios/adios2/issues"
+Discussions = "https://github.com/ornladios/ADIOS2/discussions"
+Changelog = "https://github.com/ornladios/ADIOS2/releases"
+
+[tool.cibuildwheel]
+# Trigger an install of the package, and run a basic test
+test-command = "python -m unittest adios2.test.simple_read_write.TestSimpleReadWrite"
+
+[tool.scikit-build]
+wheel.packages = ["adios2"]
+
+[tool.scikit-build.metadata.version]
+provider = "scikit_build_core.metadata.regex"
+input = "VERSION.TXT"
+regex = "^(?P<value>.+?)$"
+
+[tool.scikit-build.cmake.define]
+ADIOS2_USE_PIP = "ON"
+ADIOS2_USE_Python = "ON"
+ADIOS2_USE_Fortran = "OFF"
+ADIOS2_USE_MPI = "OFF"
+ADIOS2_USE_HDF5 = "OFF"
+ADIOS2_USE_HDF5_VOL = "OFF"
+ADIOS2_USE_BZip2 = "OFF"
+ADIOS2_USE_Blosc2 = "OFF"
+ADIOS2_USE_DataMan = "OFF"
+ADIOS2_USE_SZ = "OFF"
+ADIOS2_USE_ZeroMQ = "OFF"
+ADIOS2_USE_ZFP = "OFF"
+BUILD_TESTING = "OFF"
+ADIOS2_INSTALL_GENERATE_CONFIG = "OFF"