38 lines
1.1 KiB
Docker
38 lines
1.1 KiB
Docker
FROM continuumio/miniconda3:latest
|
|
|
|
ARG DEBIAN_FRONTEND=noninteractive
|
|
|
|
# Update and install basic dependencies
|
|
RUN apt-get update -y \
|
|
&& apt-get -y upgrade --fix-missing \
|
|
&& apt-get -y install git procps coreutils wget \
|
|
&& apt-get clean \
|
|
&& rm -rf /var/lib/apt/lists/*
|
|
|
|
WORKDIR /workspace
|
|
|
|
# Clone PocketMiner repository
|
|
RUN git clone https://github.com/Mickdub/gvp.git \
|
|
&& cd gvp \
|
|
&& git checkout pocket_pred
|
|
|
|
# Create conda environment and install dependencies
|
|
RUN conda create -n pocketminer python=3.9 -y && \
|
|
conda install -n pocketminer -c conda-forge \
|
|
numpy scipy pandas tensorflow tqdm mdtraj pyyaml boto3 -y && \
|
|
conda clean -afy
|
|
|
|
# Activate environment and set up PATH
|
|
ENV PATH=/opt/conda/envs/pocketminer/bin:$PATH
|
|
ENV CONDA_DEFAULT_ENV=pocketminer
|
|
|
|
# Copy entrypoint script
|
|
COPY entrypoint.py /workspace/entrypoint.py
|
|
RUN chmod +x /workspace/entrypoint.py
|
|
|
|
# Set Python path to include the gvp/src directory
|
|
ENV PYTHONPATH=/workspace/gvp/src:$PYTHONPATH
|
|
|
|
# Default command
|
|
CMD ["python", "/workspace/entrypoint.py", "--help"]
|