Compile executable

.dockerignore

@@ -2,5 +2,6 @@ INCHI-1-TEST/config/
 INCHI-1-TEST/data/
 INCHI-1-TEST/docs/
 INCHI-1-TEST/libs/
+INCHI-1-TEST/exes/
 INCHI-1-TEST/tests/
 **/__pycache__/

.github/actions/compile_inchi_lib/action.yaml

@@ -6,7 +6,7 @@ runs:
     - run: |
         git config --global --add safe.directory "$GITHUB_WORKSPACE" # https://github.com/actions/runner-images/issues/6775
         mkdir "$GITHUB_WORKSPACE/$LIB_DIR"
-        ./INCHI-1-TEST/compile_inchi_lib.sh $COMMIT "$GITHUB_WORKSPACE/$LIB_DIR"
+        ./INCHI-1-TEST/compile_inchi.sh $COMMIT "$GITHUB_WORKSPACE/$LIB_DIR" lib
         # Rename library to libinchi.so.main, since that's the name the tests expect.
         mv "$GITHUB_WORKSPACE/$LIB_DIR/libinchi.so.$COMMIT" "$GITHUB_WORKSPACE/$LIB_DIR/libinchi.so.main"
       shell: bash

.gitignore

@@ -1,4 +1,5 @@
 INCHI-1-TEST/**/*.so*
+INCHI-1-TEST/exes
 INCHI-1-TEST/data/**/*.html
 INCHI-1-TEST/data/**/*.log
 INCHI-1-TEST/data/pubchem/compound

INCHI-1-TEST/Dockerfile

@@ -29,7 +29,7 @@ RUN git config user.name "inchi" && \
 ENV inchi_versions="v1.05 v1.06 v1.07.0 main"
 ENV lib_dir="/inchi/INCHI-1-TEST/libs"
 RUN mkdir $lib_dir && for version in $inchi_versions; do \
-    /inchi/INCHI-1-TEST/compile_inchi_lib.sh "$version" "$lib_dir" || exit 1; \
+    /inchi/INCHI-1-TEST/compile_inchi.sh "$version" "$lib_dir" lib || exit 1; \
     done
 
 FROM gcc:14-bookworm AS inchi_test

INCHI-1-TEST/compile_inchi_lib.sh → INCHI-1-TEST/compile_inchi.sh

@@ -2,18 +2,30 @@
 
 set -e
 
-inchi_version=$1 # Must be one of the tags in `git tag`, branches in `git branch`, or a commit hash.
-inchi_lib_dir=$2 # Path must be absolute.
+inchi_version=$1    # Must be one of the tags in `git tag`, branches in `git branch`, or a commit hash.
+inchi_dir=$2        # Must be absolute.
+artifact=$3         # Must be "exe" or "lib".
+
+if [ "$artifact" == "exe" ]; then
+    makefile_dir="INCHI-1-SRC/INCHI_EXE/inchi-1/gcc"
+    make_args="BIN_DIR=$inchi_dir"
+elif [ "$artifact" == "lib" ]; then
+    makefile_dir="INCHI-1-SRC/INCHI_API/libinchi/gcc"
+    make_args="LIB_DIR=$inchi_dir VERSION=.$inchi_version"
+else
+    echo "Invalid artifact type: $artifact. Must be 'exe' or 'lib'."
+    exit 1
+fi
+
 current_branch=$(git rev-parse --abbrev-ref HEAD)
-makefile_dir="INCHI-1-SRC/INCHI_API/libinchi/gcc"
 checkout_successful=0
 cleanup() {
     # Starting with v1.07.0 there's a clean target in the makefile (`make -C $makefile_dir clean`).
     # However, for consistency across versions we're manually removing the object files
     # that are left over from compilation.
     find $makefile_dir -name "*.o" -type f -delete
     # Switch back to the branch that was checked out prior to checking out <inchi_version>.
-    git checkout $current_branch
+    git checkout "$current_branch"
 }
 # Register cleanup to be called on EXIT.
 trap cleanup EXIT
@@ -24,15 +36,15 @@ if [ -n "$(git status --porcelain)" ]; then
     exit 1
 fi
 
-if git rev-parse --verify --quiet refs/tags/$inchi_version; then
+if git rev-parse --verify --quiet refs/tags/"$inchi_version"; then
     echo "Checking out version tag '$inchi_version'."
     git checkout "tags/$inchi_version"
     checkout_successful=1
 fi
 
-if git rev-parse --verify --quiet $inchi_version; then
+if git rev-parse --verify --quiet "$inchi_version"; then
     echo "Checking out branch or commit '$inchi_version'."
-    git checkout $inchi_version
+    git checkout "$inchi_version"
     checkout_successful=1
 fi
 
@@ -41,5 +53,4 @@ if [ $checkout_successful -eq 0 ]; then
     exit 1
 fi
 
-# Generate libinchi.so.<inchi_version>.
-make -C $makefile_dir -j LIB_DIR=$inchi_lib_dir VERSION=.$inchi_version
+echo "$make_args" | xargs make -C $makefile_dir -j

INCHI-1-TEST/docs/README.md

@@ -24,7 +24,7 @@ You can now run the commands that are mentioned in the remainder of this README.
 
 If you prefer, run the tests in the [Visual Studio Code devcontainer](https://code.visualstudio.com/docs/devcontainers/containers)
 that's specified under [.devcontainer.json](../../.devcontainer.json).
-Note that in the devcontainer, you'll have to compile the InChI libraries yourself, see `INCHI-1-TEST/compile_inchi_lib.sh` for details.
+Note that in the devcontainer, you'll have to compile the InChI libraries yourself, see `INCHI-1-TEST/compile_inchi.sh` for details.
 The test pipeline expects the library under `INCHI-1-TEST/libs`, see `INCHI-1-TEST/src/inchi_tests/run_tests.py`.
 
 ## Datasets