try adding a CI job to build the minimallib docker image (#8290)

* try adding a CI job to build the minimallib docker image

* update

* try simplification

* path

* path

* re-enable the other ci builds
remove the obsolete .yml file

Code/MinimalLib/docker/Dockerfile_CI

@@ -0,0 +1,133 @@
+# Example usage of this Dockerfile:
+# (the build-arg arguments are all optional)
+#
+# 1. cd to Code/MinimalLib/docker
+# cd Code/MinimalLib/docker
+#
+# 2. build the JS and WASM libraries
+#    (the build-arg arguments are all optional; in the following
+#     example we select the more performant, though still experimental,
+#     native WASM exception handling):
+# docker build -t rdkit-minimallib --network=host \
+#  --build-arg "RDKIT_GIT_URL=https://github.com/myfork/rdkit.git" \
+#  --build-arg "RDKIT_BRANCH=mybranch" \
+#  --build-arg "EXCEPTION_HANDLING=-fwasm-exceptions".
+#
+# 3. create a temporary container and copy built libraries
+#    from the container to your local filesystem, then destroy
+#    the temporary container
+# docker create --name=rdkit-minimallib-container rdkit-minimallib:latest --entrypoint /
+# docker cp rdkit-minimallib-container:/RDKit_minimal.js ../demo
+# docker cp rdkit-minimallib-container:/RDKit_minimal.wasm ../demo
+# docker rm rdkit-minimallib-container
+
+
+ARG EMSDK_VERSION="latest"
+ARG EXCEPTION_HANDLING="-fexceptions -sNO_DISABLE_EXCEPTION_CATCHING"
+ARG BOOST_MAJOR_VERSION="1"
+ARG BOOST_MINOR_VERSION="87"
+ARG BOOST_PATCH_VERSION="0"
+ARG FREETYPE_VERSION="2.13.3"
+
+FROM debian:bookworm AS build-stage
+ARG EMSDK_VERSION
+ARG EXCEPTION_HANDLING
+ARG BOOST_MAJOR_VERSION
+ARG BOOST_MINOR_VERSION
+ARG BOOST_PATCH_VERSION
+ARG FREETYPE_VERSION
+
+LABEL maintainer="Greg Landrum <greg.landrum@t5informatics.com>"
+
+RUN apt-get update && apt-get upgrade -y && apt install -y \
+  curl \
+  wget \
+  cmake \
+  python3 \
+  g++ \
+  libeigen3-dev \
+  git \
+  xz-utils \
+  nodejs
+
+ENV LANG C
+
+WORKDIR /opt
+RUN git clone https://github.com/emscripten-core/emsdk.git
+
+WORKDIR /src
+ARG BOOST_DOT_VERSION="${BOOST_MAJOR_VERSION}.${BOOST_MINOR_VERSION}.${BOOST_PATCH_VERSION}"
+ARG BOOST_UNDERSCORE_VERSION="${BOOST_MAJOR_VERSION}_${BOOST_MINOR_VERSION}_${BOOST_PATCH_VERSION}"
+RUN wget -q https://archives.boost.io/release/${BOOST_DOT_VERSION}/source/boost_${BOOST_UNDERSCORE_VERSION}.tar.gz && \
+  tar xzf boost_${BOOST_UNDERSCORE_VERSION}.tar.gz
+WORKDIR /src/boost_${BOOST_UNDERSCORE_VERSION}
+RUN ./bootstrap.sh --prefix=/opt/boost --with-libraries=system && \
+  ./b2 install
+
+WORKDIR /opt/emsdk
+RUN ./emsdk install ${EMSDK_VERSION} && \
+  ./emsdk activate ${EMSDK_VERSION}
+
+#RUN source ./emsdk_env.sh
+
+RUN echo "source /opt/emsdk/emsdk_env.sh > /dev/null 2>&1" >> ~/.bashrc
+SHELL ["/bin/bash", "-c", "-l"]
+
+WORKDIR /src
+RUN wget -q https://download.savannah.gnu.org/releases/freetype/freetype-${FREETYPE_VERSION}.tar.gz && \
+  tar xzf freetype-${FREETYPE_VERSION}.tar.gz
+WORKDIR /src/freetype-${FREETYPE_VERSION}
+RUN mkdir build
+WORKDIR /src/freetype-${FREETYPE_VERSION}/build
+RUN emcmake cmake -DCMAKE_BUILD_TYPE=Release -DWITH_ZLIB=OFF -DWITH_BZip2=OFF -DWITH_PNG=OFF \
+  -DCMAKE_C_FLAGS="${EXCEPTION_HANDLING}" -DCMAKE_EXE_LINKER_FLAGS="${EXCEPTION_HANDLING}" \
+  -DCMAKE_INSTALL_PREFIX=/opt/freetype ..
+RUN make -j2 && make -j2 install
+
+WORKDIR /
+COPY Code /src/rdkit/Code
+COPY External /src/rdkit/External
+COPY CMakeLists.txt license.txt *.in *.md *.cmake /src/rdkit
+ENV RDBASE=/src/rdkit
+
+WORKDIR $RDBASE
+RUN mkdir build
+WORKDIR $RDBASE/build
+RUN emcmake cmake -DRDK_BUILD_FREETYPE_SUPPORT=ON -DRDK_BUILD_MINIMAL_LIB=ON \
+  -DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_BUILD_CPP_TESTS=OFF -DRDK_BUILD_INCHI_SUPPORT=ON \
+  -DRDK_USE_BOOST_SERIALIZATION=OFF -DRDK_OPTIMIZE_POPCNT=OFF -DRDK_BUILD_THREADSAFE_SSS=OFF \
+  -DRDK_BUILD_DESCRIPTORS3D=OFF -DRDK_TEST_MULTITHREADED=OFF \
+  -DRDK_BUILD_MAEPARSER_SUPPORT=OFF -DRDK_BUILD_COORDGEN_SUPPORT=ON \
+  -DBoost_DIR=/opt/boost/lib/cmake/Boost-${BOOST_DOT_VERSION} \
+  -Dboost_headers_DIR=/opt/boost/lib/cmake/boost_headers-${BOOST_DOT_VERSION} \
+  -DRDK_BUILD_SLN_SUPPORT=OFF -DRDK_USE_BOOST_IOSTREAMS=OFF \
+  -DFREETYPE_INCLUDE_DIRS=/opt/freetype/include/freetype2 \
+  -DFREETYPE_LIBRARY=/opt/freetype/lib/libfreetype.a \
+  -DCMAKE_CXX_FLAGS="${EXCEPTION_HANDLING} -O3 -DNDEBUG" \
+  -DCMAKE_C_FLAGS="${EXCEPTION_HANDLING} -O3 -DNDEBUG -DCOMPILE_ANSI_ONLY" \
+  -DCMAKE_EXE_LINKER_FLAGS="${EXCEPTION_HANDLING} -s STACK_OVERFLOW_CHECK=1 -s USE_PTHREADS=0 -s ALLOW_MEMORY_GROWTH=1 -s MAXIMUM_MEMORY=4GB -s MODULARIZE=1 -s EXPORT_NAME=\"'initRDKitModule'\"" ..
+
+# "patch" to make the InChI code work with emscripten:
+RUN cp /src/rdkit/External/INCHI-API/src/INCHI_BASE/src/util.c /src/rdkit/External/INCHI-API/src/INCHI_BASE/src/util.c.bak && \
+  sed 's/&& defined(__APPLE__)//' /src/rdkit/External/INCHI-API/src/INCHI_BASE/src/util.c.bak > /src/rdkit/External/INCHI-API/src/INCHI_BASE/src/util.c
+
+# comment out a line which causes a compilation error on some platforms
+# (based on the change which has already been applied to the RapidJSON master branch, see
+# https://github.com/Tencent/rapidjson/blob/ab1842a2dae061284c0a62dca1cc6d5e7e37e346/include/rapidjson/document.h#L414)
+RUN sed -i 's|^\( *\)\(GenericStringRef\& operator=(const GenericStringRef\& rhs) { s = rhs.s; length = rhs.length; } *\)$|\1//\2|' \
+  /src/rdkit/External/rapidjson-1.1.0/include/rapidjson/document.h
+
+# build and "install"
+RUN make -j2 RDKit_minimal && \
+  cp Code/MinimalLib/RDKit_minimal.* ../Code/MinimalLib/demo/
+
+# run the tests
+WORKDIR /src/rdkit/Code/MinimalLib/tests
+RUN /opt/emsdk/node/*/bin/node tests.js
+
+# # Copy js and wasm rdkit files to use in browser
+# # This feature requires the BuildKit backend
+# # https://docs.docker.com/engine/reference/commandline/build/#custom-build-outputs
+# FROM scratch AS export-stage
+# COPY --from=build-stage /src/rdkit/Code/MinimalLib/demo /
+# COPY --from=build-stage /src/rdkit/Code/MinimalLib/docs /

azure-pipelines.yml

@@ -4,6 +4,18 @@ trigger:
 - dev/*
 
 jobs:
+- job: Ubuntu_x64_minimallib_build
+  timeoutInMinutes: 120
+  pool:
+    vmImage: ubuntu-latest
+  steps:
+  - task: Docker@2
+    displayName: 'Build MinimalLib JS bindings'
+    inputs:
+      command: build
+      Dockerfile: './Code/MinimalLib/docker/Dockerfile_CI'
+      buildContext: '.'
+      tags: 'latest' 
 - job: Ubuntu_x64
   timeoutInMinutes: 120
   pool: