volkamerlab / teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
https://projects.volkamerlab.org/teachopencadd
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Env: Package ordering #389

Open dominiquesydow opened 1 year ago

dominiquesydow commented 1 year ago

In the current env file, some third party packages are listed before Python and Pip. Can we please go back to the class order of first listing the big important packages, and then going into the talktorial/domain packages?

https://github.com/volkamerlab/teachopencadd/blob/master/devtools/test_env.yml

dependencies:
  - mkl < 2022
  - pytorch::pytorch==1.13.0
  #- pyg::pyg==2.2.0
  - python>=3.8
  - pip

For the conda recipe, I will go back to the classic order: https://github.com/conda-forge/teachopencadd-feedstock/blob/main/recipe/meta.yaml and here the PR branch: https://github.com/conda-forge/teachopencadd-feedstock/blob/42716b39f7e60963bfb160e4cc0faa51c3ce905d/recipe/meta.yaml

If this causes issues, we will have to cut another conda release.