Release automation

.github/actions/invariance_tests/action.yml

@@ -5,17 +5,21 @@ inputs:
     description: 'Name of the uploaded artifact'
     required: false
     default: 'invariance-test-results'
+  library-path:
+    description: 'Path to the InChI library under test'
+    required: false
+    default: 'CMake_build/full_build/INCHI-1-SRC/INCHI_API/libinchi/src/lib/libinchi.so'
 
 runs:
   using: "composite"
   steps:
     - name: Run invariance tests
-      run: run-tests --test-config=INCHI-1-TEST/tests/test_library/config/config.invariance.py --data-config=INCHI-1-TEST/tests/test_library/config/config.ci.py
+      run: python INCHI-1-TEST/tests/test_library/inchi_tests/run_tests.py --test=invariance --lib-path=${{ inputs.library-path}} --data-config=INCHI-1-TEST/tests/test_library/config/config_ci.py
       shell: bash
 
     - name: Write invariance summary
       if: '!cancelled()'
-      run: parse-log --test-config=INCHI-1-TEST/tests/test_library/config/config.invariance.py --data-config=INCHI-1-TEST/tests/test_library/config/config.ci.py
+      run: python INCHI-1-TEST/tests/test_library/inchi_tests/parse_log.py --test=invariance --lib-path=${{ inputs.library-path}} --data-config=INCHI-1-TEST/tests/test_library/config/config_ci.py
       shell: bash
 
     - name: Upload invariance test results

.github/actions/regression_tests/action.yml

@@ -5,18 +5,26 @@ inputs:
     description: 'Name of the uploaded artifact'
     required: false
     default: 'regression-test-results'
+  library-path:
+    description: 'Path to the InChI library under test'
+    required: false
+    default: 'CMake_build/full_build/INCHI-1-SRC/INCHI_API/libinchi/src/lib/libinchi.so'
+  shell:
+    description: 'Shell for running the tests'
+    required: false
+    default: 'bash'
 
 runs:
   using: "composite"
   steps:
     - name: Run regression tests
-      run: run-tests --test-config=INCHI-1-TEST/tests/test_library/config/config.regression.py --data-config=INCHI-1-TEST/tests/test_library/config/config.ci.py
-      shell: bash
+      run: python INCHI-1-TEST/tests/test_library/inchi_tests/run_tests.py --test=regression --lib-path=${{ inputs.library-path}} --data-config=INCHI-1-TEST/tests/test_library/config/config_ci.py
+      shell: ${{ inputs.shell }}
 
     - name: Write regression summary
       if: '!cancelled()'
-      run: parse-log --test-config=INCHI-1-TEST/tests/test_library/config/config.regression.py --data-config=INCHI-1-TEST/tests/test_library/config/config.ci.py
-      shell: bash
+      run: python INCHI-1-TEST/tests/test_library/inchi_tests/parse_log.py --test=regression --lib-path=${{ inputs.library-path}} --data-config=INCHI-1-TEST/tests/test_library/config/config_ci.py
+      shell: ${{ inputs.shell }}
 
     - name: Upload regression test results
       if: '!cancelled()'

.github/workflows/build_matrix.json

@@ -0,0 +1,36 @@
+[
+    {
+        "os": "ubuntu-22.04",
+        "slug": "linux",
+        "name": "Ubuntu 22.04",
+        "pre_build": "sudo apt update && sudo apt install -y cmake && python3 -m pip install -e INCHI-1-TEST[invariance-tests]",
+        "build_exe": "cmake --build CMake_build/cli_build",
+        "build_lib": "cmake --build CMake_build/libinchi_build",
+        "exe_path": "CMake_build/cli_build/bin/inchi-1",
+        "lib_path": "CMake_build/libinchi_build/bin/libinchi.so",
+        "main_path": "CMake_build/libinchi_build/bin/inchi_main"
+    },
+    {
+        "os": "windows-2022",
+        "slug": "windows",
+        "name": "Windows Server 2022",
+        "pre_build": "python -m pip install -e INCHI-1-TEST[invariance-tests]",
+        "build_exe": "cmake --build CMake_build/cli_build --config Release",
+        "build_lib": "cmake --build CMake_build/libinchi_build --config Release",
+        "exe_path": "CMake_build/cli_build/bin/Release/inchi-1.exe",
+        "lib_path": "CMake_build/libinchi_build/bin/Release/libinchi.dll",
+        "main_path": "CMake_build/libinchi_build/bin/Release/inchi_main.exe"
+
+    },
+    {
+        "os": "macos-14",
+        "slug": "macos",
+        "name": "MacOS 14",
+        "pre_build": "python -m pip install -e INCHI-1-TEST[invariance-tests]",
+        "build_exe": "cmake --build CMake_build/cli_build",
+        "build_lib": "cmake --build CMake_build/libinchi_build",
+        "exe_path": "CMake_build/cli_build/bin/inchi-1",
+        "lib_path": "CMake_build/libinchi_build/bin/libinchi.dylib",
+        "main_path": "CMake_build/libinchi_build/bin/inchi_main"
+    }
+]

.github/workflows/release.yml

@@ -1,38 +1,150 @@
-# Trigger this workflow by pushing a release tag.
-# Make sure that `HEAD` is pointing to the commit you want to release.
-# Then run `git tag -a v<version_tag> -m "Release version <version_tag> (<yyyy>-<mm>-<dd>)" && git push && git push --tags`.
-# For example `git tag -a v1.06 -m "Release version 1.06 (2020-12-20)" && git push && git push --tags`.
-name: InChI Release
+name: Release
 
 on:
+  workflow_dispatch:
   push:
+    # TODO: Remove branches trigger.
+    branches: [ release-automation ]
+    # Trigger this workflow by pushing a release tag.
+    # Make sure that `HEAD` is pointing to the commit you want to release.
+    # Then run `git tag -a v<version_tag> -m "Release version <version_tag> (<yyyy>-<mm>-<dd>)" && git push && git push --tags`.
+    # For example `git tag -a v1.06 -m "Release version 1.06 (2020-12-20)" && git push && git push --tags`.
     tags:
       - v1.*
 
 jobs:
-  release:
-    runs-on: ubuntu-latest
+  define_matrix:
+    runs-on: ubuntu-22.04
+    outputs:
+      matrix: ${{ steps.define_matrix.outputs.matrix }}
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Define build matrix
+        id: define_matrix
+        # The build matrix is used to interpolate commands and inputs throughout the remainder of the workflow.
+        # Since those interpolations are potentially security-sensitive, we verify the hash of the build matrix.
+        if: ${{ hashFiles('.github/workflows/build_matrix.json') == 'ae87ded543b131908cf5aed1502d0e39b2cb9374693598ef7f09c5c5a8be4e52' }}
+        run: |
+          echo "matrix=$(cat .github/workflows/build_matrix.json| jq -c .)" >> $GITHUB_OUTPUT
+
+  build_and_test:
+    needs: define_matrix
+    strategy:
+      matrix:
+        include:
+          ${{ fromJson(needs.define_matrix.outputs.matrix) }}
+    name: ${{ matrix.name }}
+    runs-on: ${{ matrix.os }}
+    env:
+      RELEASE_DIR: inchi-${{ matrix.slug }}-${{ github.sha }}
 
     permissions:
       contents: write
 
     steps:
       - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: '3.12'
+
+      - name: Install dependencies
+        run: ${{ matrix.pre_build }}
+
+      - name: Set up Visual Studio shell
+        if: runner.os == 'Windows'
+        uses: egor-tensin/vs-shell@9a932a62d05192eae18ca370155cf877eecc2202
         with:
-          fetch-depth: 0
+          arch: x64
+
+      - name: Build executable
+        run: |
+          cmake -B CMake_build/cli_build -S INCHI-1-SRC/INCHI_EXE/inchi-1/src
+          ${{ matrix.build_exe }}
 
-      - name: Checkout release
-        # `ref_name` is triggering tag.
-        run: git checkout ${{ github.ref_name }}
+      - name: Test executable
+        run: pytest INCHI-1-TEST/tests/test_executable --exe-path ${{ matrix.exe_path }}
+
+      - name: Build library
+        run: |
+          cmake -B CMake_build/libinchi_build -S INCHI-1-SRC/INCHI_API/demos/inchi_main/src
+          ${{ matrix.build_lib }}
+
+      - name: Test library
+        uses: ./.github/actions/regression_tests
+        with:
+          artifact-name: regression-test-results-${{ matrix.slug }}-${{ github.sha }}
+          library-path: ${{ matrix.lib_path }}
+          shell: ${{ runner.os == 'Windows' && 'pwsh' || 'bash' }}
+
+      - name: Upload CMake configurations
+        uses: actions/upload-artifact@v4
+        with:
+          name: CMake-configurations-${{ matrix.slug }}-${{ github.sha }}
+          path: |
+            CMake_build/libinchi_build/CMakeCache.txt
+            CMake_build/cli_build/CMakeCache.txt
 
-      - name: Build release artifacts
+      - name: Collect artifacts
         run: |
-          zip -r INCHI-1-BIN.zip INCHI-1-BIN
-          zip -r INCHI-1-DOC.zip INCHI-1-DOC
-          zip -r INCHI-1-SRC.zip INCHI-1-SRC
-          zip -r INCHI-1-TEST.zip INCHI-1-TEST
+          mkdir -p ${{ env.RELEASE_DIR }}
+          cp ${{ matrix.exe_path }} ${{ env.RELEASE_DIR }}
+          cp ${{ matrix.lib_path }} ${{ env.RELEASE_DIR }}
+          cp ${{ matrix.main_path }} ${{ env.RELEASE_DIR }}
+
+      - id: upload-unsigned-artifacts
+        uses: actions/upload-artifact@v4
+        with:
+          name: ${{ env.RELEASE_DIR }}
+          path: ${{ env.RELEASE_DIR }}
+
+      - name: Sign artifacts
+        if: runner.os == 'Windows'
+        uses: signpath/github-action-submit-signing-request@ced31329c0317e779dad2eec2a7c3bb46ea1343e
+        with:
+          api-token: ${{ secrets.SIGNPATH_API_TOKEN }}
+          organization-id: 656f8204-f8c5-4028-bd48-f832f5f89b31
+          project-slug: InChI
+          signing-policy-slug: test-signing
+          github-artifact-id: ${{ steps.upload-unsigned-artifacts.outputs.artifact-id }}
+          wait-for-completion: true
+          output-artifact-directory: ${{ env.RELEASE_DIR }}-signed
+
+      - uses: actions/upload-artifact@v4
+        if: runner.os == 'Windows'
+        with:
+          name: ${{ env.RELEASE_DIR }}-signed
+          path: ${{ env.RELEASE_DIR }}-signed
+
+  release:
+    needs: build_and_test
+    runs-on: ubuntu-22.04
+    permissions:
+      contents: write
+
+    steps:
+      - name: Download artifacts
+        uses: actions/download-artifact@v4
+        with:
+          path: release_artifacts
+          pattern: inchi-*
+
+      - name: Package artifacts
+        run: zip -r release_artifacts.zip release_artifacts
+
+      - name: Download CMake configurations
+        uses: actions/download-artifact@v4
+        with:
+          path: cmake_configurations
+          pattern: CMake-configurations-*
+
+      - name: Package CMake configurations
+        run: zip -r cmake_configurations.zip cmake_configurations
 
       - name: Create release
+        # TODO: lift this guard to release job level
+        if: github.ref_type == 'tag'
         shell: bash
         env:
           GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
@@ -42,4 +154,4 @@ jobs:
           --verify-tag \
           --title "${{ github.ref_name }}" \
           --notes "For details about this release have a look at the [CHANGELOG](INCHI-1-DOC/CHANGELOG.md)." \
-          INCHI-1-BIN.zip INCHI-1-DOC.zip INCHI-1-SRC.zip INCHI-1-TEST.zip
+          release_artifacts.zip cmake_configurations.zip

INCHI-1-DOC/CHANGELOG.md

@@ -1,6 +1,11 @@
 # Change log
 
-## v1.07.5 2026-02-04
+## v1.07.5 2025-??-??
+
+### Changed
+
+- The build artifacts are no longer shipped in `INCHI-1-BIN` (the latter directory has been removed). Instead, the build artifacts are distributed under <https://github.com/IUPAC-InChI/InChI/releases/>.
+- 32-bit artifacts are no longer shipped.
 
 ### Fixed
 

INCHI-1-DOC/FAQ/html/inchi-faq.html

@@ -1781,9 +1781,8 @@ <h3><a name="15.4">15.4. Standard vs. Non-standard InChI generation</a></h3>
     <!-- 15.5 Block Start -->
     <blockquote>
         <h3><a name="15.5">15.5. How do I install the InChI Software?</a></h3>
-        <p>To use the software, first extract (preserving the folder structure) the contents of the zip files of distribution package to a directory of your choice. There are four archive files (INCHI-1-API.ZIP, INCHI-1-BIN.ZIP, INCHI-1-DOC.ZIP, INCHI-1-TEST.ZIP); each is unpacked into a separate subdirectory with the name corresponding to the archive name.</p>
-        <p>InChI executables and library are located in INCHI-1-BIN subdirectory (in lower-level subdirectories for different platforms, Windows/Linux and 32/64 bit).</p>
-        <p>The executables are ready to use (e.g., no special installation/accessing registry is necessary under Windows). Installing dynamic libraries may require appropriate placement and setting up necessary access paths; please consult your system manual.</p>
+        <p>Ready to use artifacts for Windows, Linux, and macOS are distributed on <a href="https://github.com/IUPAC-InChI/InChI/releases">https://github.com/IUPAC-InChI/InChI/releases</a>.</p>
+        <p>Installing dynamic libraries may require appropriate placement and setting up necessary access paths; please consult your system manual.</p>
         <p>For additional details, you may check with software release notes and user guide (files RelNotes.pfd and InChI_UserGuide.pdf, resp.), which are available in the distribution package).</p>
     </blockquote>
     <!-- 15.5 Block End -->

INCHI-1-DOC/UserGuide/InChI_UserGuide.md

@@ -184,8 +184,6 @@ The InChI API calls are documented in the separate “InChI API Reference” doc
 
 **Introduction**
 
-Windows graphical program of  InChI generation is provided in a ‘zip’ file INCHI-1-BIN.zip. To
-
 To start the program, run the file winchi-1.exe that was extracted from the zip file. 
 
 Generating an InChI begins with the selection of an input structure file. The simplest way is to drag the input structure file from Windows Explorer directory list into the InChI window. Structures also may be copied from certain chemical structure editors (ISIS/Draw with “Copy Mol/Rxnfile to the Clipboard” option or from ACD/ChemSketch) and pasted into the InChI window (Select Edit -> Paste from winchi-1 menu). The input structure file pathname may be provided as a command line option when you start winchi-1. Selection of the input structure file may also be done by first clicking on the ‘Open’ button (top left corner) and then, in the dialog box that appears selecting a structure file using the ‘…’ button on the right of the ‘Input Structure File’ field. You may select any of the sample .mol or .sdf files for initial testing. In this dialog you may also enter “Text Header for ID”; this will simply add to the InChI header a structure ID if it is present in an input SDfile (from other input formats the header and ID are extracted automatically). 

INCHI-1-SRC/INCHI_API/libinchi/src/CMakeLists.txt

@@ -151,7 +151,7 @@ if(MATH_LIBRARY)
     target_link_libraries(libinchi PUBLIC ${MATH_LIBRARY})
 endif()
 
-target_compile_definitions(libinchi PRIVATE 
+target_compile_definitions(libinchi PRIVATE
 	fPIC
 	COMPILE_ANSI_ONLY
 	TARGET_API_LIB
@@ -163,10 +163,9 @@ string(REGEX REPLACE "/RTC(su|[1su])" "" CMAKE_C_FLAGS_DEBUG "${CMAKE_C_FLAGS_DE
 string(REGEX REPLACE "/RTC(su|[1su])" "" CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG}")
 
 set_target_properties(libinchi PROPERTIES PREFIX "")
-# set_target_properties(libinchi PROPERTIES SOVERSION 1.07 PREFIX "")
+
 
 if(UNIX AND NOT APPLE)
-	# set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--version-script=${P_LIBINCHI_MAP}/libinchi.map,-z,relro")
 	target_link_options(libinchi PRIVATE "LINKER:--version-script=${P_LIBINCHI_MAP}/libinchi.map,-z,relro")
 elseif(WIN32 AND NOT MSVC)
 	target_link_options(libinchi PRIVATE "LINKER:--version-script=${P_LIBINCHI_MAP}/libinchi.map")

INCHI-1-SRC/INCHI_EXE/inchi-1/readme.txt

@@ -63,12 +63,6 @@ inchi-1       SUB-DIRECTORY
                       Contains Microsoft Visual Studio 2015 project 
                       to create inchi-1.exe
 
-
-Precompiled inchi-1.exe created with Microsoft Visual Studio 2015 is in INCHI-1-BIN 
-section of this distribution.
-
-
-
 =========
   LINKS
 =========

INCHI-1-TEST/Dockerfile

@@ -40,15 +40,4 @@ ENV lib_legacy_dir='/inchi/CMake_build/libinchi_build/lib/v1_6_0'
 RUN mkdir -p $lib_legacy_dir
 RUN ./INCHI-1-TEST/build_with_makefile.sh v1.06 $lib_legacy_dir lib || exit 1;
 
-FROM python:3.12 AS inchi_test
-
-WORKDIR /inchi
-
-# Include only what's necessary for running the tests.
-COPY --from=inchi_compilation /inchi/CMake_build /inchi/CMake_build
-COPY --from=inchi_compilation /inchi/INCHI-1-TEST/src /inchi/INCHI-1-TEST/src
-COPY --from=inchi_compilation /inchi/INCHI-1-TEST/tests /inchi/INCHI-1-TEST/tests
-COPY --from=inchi_compilation /inchi/INCHI-1-TEST/pyproject.toml /inchi/INCHI-1-TEST/pyproject.toml
-COPY --from=inchi_compilation /inchi/INCHI-1-TEST/install_test_dependencies.sh /inchi/INCHI-1-TEST/install_test_dependencies.sh
-
 RUN cd INCHI-1-TEST && ./install_test_dependencies.sh