From f9e428f31ab2dfc582a01f0e6057ba7480823dfc Mon Sep 17 00:00:00 2001
From: Juraj Ahel <juraj.ahel@gmail.com>
Date: Wed, 23 Oct 2024 19:41:54 +0200
Subject: [PATCH] build: add dockerfile

---
 docker/Dockerfile | 51 +++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 51 insertions(+)
 create mode 100644 docker/Dockerfile

diff --git a/docker/Dockerfile b/docker/Dockerfile
new file mode 100644
index 0000000..17f98e3
--- /dev/null
+++ b/docker/Dockerfile
@@ -0,0 +1,51 @@
+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
\ No newline at end of file