From e13c309fab1211fe6eedbe8c9f03490849293cfb Mon Sep 17 00:00:00 2001
From: dingzhaohan <dingzhaohan@pku.edu.cn>
Date: Tue, 12 Dec 2023 16:06:46 +0800
Subject: [PATCH] Add dockerfile for testing DMFF openmm plugin

---
 package/docker/develop_gpu.dockerfile | 45 +++++++++++++++++++++++++++
 1 file changed, 45 insertions(+)
 create mode 100644 package/docker/develop_gpu.dockerfile

diff --git a/package/docker/develop_gpu.dockerfile b/package/docker/develop_gpu.dockerfile
new file mode 100644
index 000000000..d9c8a8c0b
--- /dev/null
+++ b/package/docker/develop_gpu.dockerfile
@@ -0,0 +1,45 @@
+FROM ubuntu:22.04
+SHELL ["/bin/bash", "-c"]
+RUN apt-get update && apt-get install -y wget cmake git g++
+
+RUN wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh && \
+    bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/miniconda && \
+    /opt/miniconda/bin/conda init bash && \
+    rm -rf Miniconda3-latest-Linux-x86_64.sh
+
+RUN eval "$(/opt/miniconda/bin/conda shell.bash hook)" && \
+	export CONDA_OVERRIDE_CUDA="12.0" && \
+	conda create -y -n dmff_omm -c conda-forge python=3.11 openmm libtensorflow_cc tensorflow-gpu swig numpy && \
+	conda activate dmff_omm && \
+	TF_VERSION=$(python -c 'import tensorflow as tf; print(tf.__version__)') && \
+	wget https://github.com/tensorflow/tensorflow/archive/refs/tags/v$TF_VERSION.tar.gz && \
+	tar -xf v$TF_VERSION.tar.gz && \
+	mkdir -p ${CONDA_PREFIX}/include/tensorflow/c && \
+	cp -r tensorflow-$TF_VERSION/tensorflow/c ${CONDA_PREFIX}/include/tensorflow && \
+	rm -r tensorflow-$TF_VERSION v$TF_VERSION.tar.gz
+
+# install TF C API for cppflow: https://www.tensorflow.org/install/lang_c
+# wget https://storage.googleapis.com/tensorflow/libtensorflow/libtensorflow-gpu-linux-x86_64-$TF_VERSION.tar.gz
+# tar -xf libtensorflow-gpu-linux-x86_64-$TF_VERSION.tar.gz -C /usr/local
+
+RUN eval "$(/opt/miniconda/bin/conda shell.bash hook)" && \
+	conda activate dmff_omm && \
+	git clone https://github.com/caic99/DMFF.git && \
+	git clone https://github.com/serizba/cppflow.git && \
+		cd cppflow && \
+		git apply ../DMFF/backend/openmm_dmff_plugin/tests/cppflow_empty_constructor.patch && \
+		cp -r include/cppflow ${CONDA_PREFIX}/include && \
+		cd .. && \
+		rm -r cppflow && \
+	export OPENMM_INSTALLED_DIR=$CONDA_PREFIX && \
+	export CPPFLOW_INSTALLED_DIR=$CONDA_PREFIX && \
+	export LIBTENSORFLOW_INSTALLED_DIR=$CONDA_PREFIX && \
+	cd DMFF/backend/openmm_dmff_plugin/ && \
+	mkdir build && cd build && \
+	cmake .. -DOPENMM_DIR=${OPENMM_INSTALLED_DIR} \
+		-DCPPFLOW_DIR=${CPPFLOW_INSTALLED_DIR} \
+		-DTENSORFLOW_DIR=${LIBTENSORFLOW_INSTALLED_DIR} && \
+	make -j && make install && \
+	make -j PythonInstall && \
+	cd / && rm -r DMFF
+	# python -m OpenMMDMFFPlugin.tests.test_dmff_plugin_nve -n 100 && \