Building a Singularity container to support CUDA and Pytorch.

cuda-pytorch.def

Bootstrap: docker

From: nvcr.io/nvidia/cuda:11.4.2-base-ubuntu20.04

%files
    cuda-pytorch.yml environment.yml

%environment
    export PATH=/opt/conda/bin:${PATH}

%post
    apt update
    apt install -y wget
    
    wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
    bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda
    export PATH=/opt/conda/bin:${PATH}    

    pip3 install torch==1.9.1+cu111 torchvision==0.10.1+cu111 torchaudio==0.9.1 -f https://download.pytorch.org/whl/torch_stable.html

    conda env create -f environment.yml

%runscript
    source /opt/conda/etc/profile.d/conda.sh
    exec /opt/conda/envs/$(head -n 1 environment.yml | cut -f 2 -d ' ')/bin/"$@"

cuda-pytorch.yml

name: cuda-pytorch
channels:
  - gwoptics
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=4.5=1_gnu
  - ca-certificates=2021.7.5=h06a4308_1
  - certifi=2021.5.30=py38h06a4308_0
  - ld_impl_linux-64=2.35.1=h7274673_9
  - libffi=3.3=he6710b0_2
  - libgcc-ng=9.3.0=h5101ec6_17
  - libgomp=9.3.0=h5101ec6_17
  - libstdcxx-ng=9.3.0=hd4cf53a_17
  - ncurses=6.2=he6710b0_1
  - openssl=1.1.1l=h7f8727e_0
  - pip=21.0.1=py38h06a4308_0
  - python=3.8.11=h12debd9_0_cpython
  - readline=8.1=h27cfd23_0
  - setuptools=52.0.0=py38h06a4308_0
  - sqlite=3.36.0=hc218d9a_0
  - tk=8.6.10=hbc83047_0
  - wheel=0.37.0=pyhd3eb1b0_1
  - xz=5.2.5=h7b6447c_0
  - zlib=1.2.11=h7b6447c_3
  - pip:
    - aiohttp==3.7.4.post0
    - async-timeout==3.0.1
    - attrs==21.2.0
    - chardet==4.0.0
    - charset-normalizer==2.0.5
    - click==8.0.1
    - datasets==1.12.0
    - dill==0.3.4
    - filelock==3.0.12
    - fsspec==2021.8.1
    - huggingface-hub==0.0.17
    - idna==3.2
    - joblib==1.0.1
    - multidict==5.1.0
    - multiprocess==0.70.12.2
    - numpy==1.21.2
    - packaging==21.0
    - pandas==1.3.3
    - pillow==8.3.2
    - pyarrow==5.0.0
    - pyparsing==2.4.7
    - python-dateutil==2.8.2
    - pytz==2021.1
    - pyyaml==5.4.1
    - regex==2021.8.28
    - requests==2.26.0
    - sacremoses==0.0.45
    - six==1.16.0
    - tokenizers==0.10.3
    - tqdm==4.62.2
    - transformers
    - typing-extensions==3.10.0.2
    - urllib3==1.26.6
    - xxhash==2.0.2
    - yarl==1.6.3