diff --git a/modules/local/colabfold_batch/Dockerfile b/modules/local/colabfold_batch/Dockerfile index d886bfc7..264a5a7b 100644 --- a/modules/local/colabfold_batch/Dockerfile +++ b/modules/local/colabfold_batch/Dockerfile @@ -7,7 +7,7 @@ ARG CUDA_VERSION LABEL org.opencontainers.image.title="nf-core/proteinfold_colabfold" \ org.opencontainers.image.description="Docker image containing all software requirements to run the COLABFOLD_BATCH module using the nf-core/proteinfold pipeline" \ - org.opencontainers.image.version="2.0.0" \ + org.opencontainers.image.version="2.1.0" \ org.opencontainers.image.authors="Joshua Storm Caley " \ org.opencontainers.image.source="https://github.com/nf-core/proteinfold" \ org.opencontainers.image.licenses="MIT" @@ -25,10 +25,10 @@ RUN apt-get update && \ CONDA_OVERRIDE_CUDA=$(echo $CUDA_VERSION | cut -d'.' -f1,2) mamba install -c conda-forge -c nvidia -c bioconda \ openmm pdbfixer kalign2=2.04 hhsuite=3.3.0 -y && \ \ - pip install --no-cache-dir --no-warn-conflicts "colabfold[alphafold-minus-jax] @ git+https://github.com/sokrypton/ColabFold.git@e8ebd9a" && \ + pip install --no-cache-dir --no-warn-conflicts "colabfold[alphafold-minus-jax] @ git+https://github.com/sokrypton/ColabFold.git@v1.6.2" && \ pip install --no-cache-dir silence_tensorflow && \ pip uninstall -y jax jaxlib || true && \ - pip install --no-cache-dir "jax[cuda12]==0.5.3" "jaxlib==0.5.3" && \ + pip install --no-cache-dir "jax[cuda12]==0.6.2" && \ \ mamba clean -a -y && \ rm -rf /usr/local/pkgs && \ diff --git a/modules/local/mmseqs_colabfoldsearch/Dockerfile b/modules/local/mmseqs_colabfoldsearch/Dockerfile index 9cf1d490..bd07d4d7 100644 --- a/modules/local/mmseqs_colabfoldsearch/Dockerfile +++ b/modules/local/mmseqs_colabfoldsearch/Dockerfile @@ -1,5 +1,28 @@ +ARG COLABFOLD_REF=c35de0221f4d297a39edf4cf292ba2832e321edc +ARG MMSEQS2_REPOSITORY=https://github.com/jscgh/MMseqs2.git +ARG MMSEQS2_REF=c0434b5a5951987fa025d279af64b298d20f27ff + +FROM --platform=linux/amd64 ghcr.io/steineggerlab/build-containers:main-x86_64 AS mmseqs-builder + +ARG MMSEQS2_REPOSITORY +ARG MMSEQS2_REF + +WORKDIR /opt/mmseqs2 + +RUN git init . && \ + git remote add origin "${MMSEQS2_REPOSITORY}" && \ + git fetch --depth 1 origin "${MMSEQS2_REF}" && \ + git checkout --detach FETCH_HEAD && \ + cmake -S . -B build -GNinja \ + -DCMAKE_BUILD_TYPE=Release \ + -DHAVE_TESTS=0 \ + -DHAVE_SSE4_1=1 \ + -DFORCE_STATIC_DEPS=1 && \ + cmake --build build -j"$(nproc)" + FROM ubuntu:24.04 -ARG MMSEQS2_VERSION=18-8cc5c + +ARG COLABFOLD_REF LABEL org.opencontainers.image.title="nf-core/proteinfold_mmseqs_colabfoldsearch" \ org.opencontainers.image.description="Lightweight Docker image containing all software requirements to run the MMSEQS_COLABFOLDSEARCH module using the nf-core/proteinfold pipeline" \ @@ -13,23 +36,16 @@ RUN apt-get update && \ python3 \ python3-dev \ python3-pip \ - wget \ git \ build-essential \ cmake && \ ln -sf /usr/bin/python3 /usr/bin/python && \ \ pip install --no-cache-dir --break-system-packages \ - "colabfold @ git+https://github.com/sokrypton/ColabFold.git@v1.6.1" && \ - \ - wget -q https://github.com/soedinglab/MMseqs2/releases/download/${MMSEQS2_VERSION}/mmseqs-linux-sse41.tar.gz && \ - tar xzf mmseqs-linux-sse41.tar.gz && \ - cp mmseqs/bin/* /usr/local/bin/ && \ - rm -rf mmseqs mmseqs-linux-sse41.tar.gz && \ + "colabfold @ git+https://github.com/sokrypton/ColabFold.git@${COLABFOLD_REF}" && \ \ apt-get remove -y \ python3-dev \ - wget \ git \ build-essential \ cmake && \ @@ -38,6 +54,10 @@ RUN apt-get update && \ rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* && \ pip cache purge +COPY --from=mmseqs-builder /opt/mmseqs2/build/src/mmseqs /usr/local/bin/mmseqs + +RUN mmseqs version + ENV MPLBACKEND=Agg ENV MPLCONFIGDIR=/tmp/mplconfig ENV XDG_CACHE_HOME=/tmp/xdg_cache