Docker

docker/Dockerfile

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+ARG APP=bindcraft
+ARG BUILDPLATFORM=linux/amd64
+ARG TARGETARCH=amd64
+
+# cbe cluster 2024-10
+ARG CUDA_VERSION="12.2"
+
+# 3.10 because bindcraft uses 3.10
+ARG MINICONDA_VERSION="Miniconda3-py310_24.7.1-0-Linux-x86_64"
+
+ARG USER_FOLDER="/pub"
+ARG CONDA_INSTALL_PATH="/pub/conda"
+ARG CONDA_ENV_NAME="bindcraft_env"
+
+ARG BINDCRAFT_GIT_REPO="https://github.com/xeniorn/BindCraft"
+
+####################################################################################
+FROM --platform=$BUILDPLATFORM debian:stable-slim AS builder
+
+ARG TARGETARCH
+ARG APP
+
+RUN dpkg --add-architecture $TARGETARCH \
+    && apt-get update \
+    && apt-get install -y \
+      less wget git \
+    && true
+      # && rm -rf /var/lib/apt/lists/*
+
+#="/pub/conda"
+ARG CONDA_INSTALL_PATH
+# ="Miniconda3-py311_24.1.2-0-Linux-x86_64"
+ARG MINICONDA_VERSION
+
+RUN wget --quiet \
+    https://repo.anaconda.com/miniconda/${MINICONDA_VERSION}.sh \
+     \
+    && bash ${MINICONDA_VERSION}.sh -bfp ${CONDA_INSTALL_PATH} \
+    && rm -f ${MINICONDA_VERSION}.sh 
+
+ENV PATH="${CONDA_INSTALL_PATH}/bin:${PATH}"
+
+ARG BINDCRAFT_GIT_REPO
+ARG CUDA_VERSION
+
+WORKDIR /pub
+RUN git clone $BINDCRAFT_GIT_REPO
+WORKDIR /pub/BindCraft
+RUN bash install_bindcraft.sh --pkg_manager 'conda' --cuda $CUDA_VERSION
+
+RUN apt-get install -y libgfortran5