content: 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 && \
  