How to build a Python conda environment in a Singularity container.

compute.def

Bootstrap: docker

From: continuumio/miniconda3

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

%files
    compute.yml environment.yml

%post
    /opt/conda/bin/conda env create -f environment.yml

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

compute.yml

name: compute
channels:
  - defaults
dependencies:
  - pip=21.0.1=py38h06a4308_0
  - python=3.8.11=h12debd9_0_cpython
  - pip:
    - ipython==7.12.0
    - matplotlib==3.4.3
    - numpy==1.21.2
    - pandas==1.3.3
    - scipy==1.7.1