Dockerfile for container for running Eliu's models

gistfile1.txt

# FROM continuumio/miniconda3:22.11.1
FROM docker.io/bengal1/funcx_bc7c6ce2-cc71-4c53-ad0c-fa0b3ad65854:latest

# Make bash our default shell
# SHELL ["/bin/bash", "-c"]
USER root

# Install necessary packages to run Conda
RUN apt-get update && \
    apt-get install -y build-essential && \
    apt-get clean


RUN pip install rdkit
RUN pip install ase
# !pip install condacolab
RUN pip install pandas==1.5.3
RUN pip install einops curtsies p_tqdm pathlib scikit-image argparse wandb cairosvg h5py pynvml jupyter fast-ml faerun
RUN pip install "deephyper[hps]"

# torchaudio==0.13.1
RUN conda install -c conda-forge pymatgen openbabel -y
RUN pip install torch==1.13.1 torchvision --extra-index-url https://download.pytorch.org/whl/cu117 timm
RUN pip install torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-1.13.0+cu117.html
RUN pip install torch_geometric
RUN conda install -c dglteam/label/cu117 dgl
# RUN conda install -c tmap tmap

RUN pip install torchmetrics tqdm transformers wandb apex curtsies fairscale imageio joblib Pillow pytorch_lightning PyYAML ray
RUN pip install scikit-learn ipykernel docopt seaborn umap-learn plotly dash captum MDAnalysis scikit-tda
RUN pip install git+https://github.com/tensorflow/docs
RUN pip install git+https://gitlab.com/hyunp2/ai4molcryst_argonne.git
RUN pip install mlflow-skinny
RUN pip install dill==0.3.6

CMD ["sleep", "infinity"]