diff --git a/.github/workflows/test_suite.yml b/.github/workflows/test_suite.yml index 3a109dc..773ceda 100644 --- a/.github/workflows/test_suite.yml +++ b/.github/workflows/test_suite.yml @@ -9,6 +9,7 @@ jobs: test: env: ARCH: amd64 + CARGO_FEATURE_DYNAMIC_LINKING_FROM_CONDA: yes runs-on: buildjet-16vcpu-ubuntu-2204 permissions: contents: read @@ -26,11 +27,18 @@ jobs: shell: bash run: ${SCCACHE_PATH} --show-stats + - name: Miniconda Setup + uses: conda-incubator/setup-miniconda@v3 + with: + channels: conda-forge,defaults + channel-priority: true + activate-environment: cheminee + - name: Install rdkit run: | - sudo bash -c "echo 'deb [trusted=yes] https://rdkit-rs-debian.s3.amazonaws.com jammy main' > /etc/apt/sources.list.d/rdkit-rs.list" + conda install conda-forge::rdkit sudo apt-get update - sudo apt-get install -y build-essential librdkit-dev libssl-dev libboost1.74-dev libboost-serialization1.74-dev pkg-config + sudo apt-get install -y build-essential libssl-dev libboost1.74-dev libboost-serialization1.74-dev pkg-config - name: Install latest stable uses: actions-rs/toolchain@v1 @@ -40,4 +48,4 @@ jobs: components: rustfmt, clippy - name: Cargo Test - run: RUST_WRAPPER=$SCCACHE_PATH cargo test + run: CONDA_PREFIX=/usr/share/miniconda/envs/cheminee LD_LIBRARY_PATH=/usr/share/miniconda/envs/cheminee/lib RUST_WRAPPER=$SCCACHE_PATH cargo test diff --git a/Dockerfile b/Dockerfile index 6c4d541..ef179bf 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,8 +1,13 @@ FROM ubuntu:22.04 -RUN apt-get update && apt-get install -y ca-certificates && \ - echo 'deb [trusted=yes] https://rdkit-rs-debian.s3.amazonaws.com jammy main' > /etc/apt/sources.list.d/rdkit-rs.list && \ - apt-get update && apt-get install -y librdkit1 libssl3 libboost-serialization1.74.0 +RUN apt-get update && apt-get install -y ca-certificates wget && \ + wget --quiet https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O ~/miniconda3/miniconda.sh && \ + bash ~/miniconda3/miniconda.sh -b -u -p ~/miniconda3 && \ + rm -rf ~/miniconda3/miniconda.sh && \ + ~/miniconda3/bin/conda install conda-forge::rdkit && \ + sudo apt-get update && \ + sudo apt-get install -y build-essential libssl-dev libboost1.74-dev libboost-serialization1.74-dev pkg-config && \ + apt-get update && apt-get install -y libssl3 libboost-serialization1.74.0 COPY target/release/cheminee /usr/local/bin/cheminee