CI fixes for conda forge

[hmacdope]

Fixes #28

[codecov-commenter]

Codecov Report

Merging #29 (c6f3c04) into main (07ea82b) will increase coverage by 0.33%.
Report is 9 commits behind head on main.
The diff coverage is 32.14%.

Additional details and impacted files

[hmacdope]

@mikemhenry @kaminow I think the failure to solve for 3.9 and 3.11 is due to BLAS restrictions in our conda recipie for DGL, pushing a hopeful fix now conda-forge/dgl-feedstock#20

[hmacdope]

@mikemhenry would you mind having a look here at the conflict graph, as far as I can tell there are 3.9 has a bunch of issues and 3.11 is blocked by some pytorch-cluster issues.

[hmacdope]

If we can't get to the bottom of this, then we may have to use the dglteam channel in the short term. @kaminow

[ijpulidos]

Interestingly enough, I can create an environment fine with mamba (not micromamba) if I use the following env file (removed the dglteam channel and added python=3.9).

name: test
channels:
  - conda-forge
dependencies:
  - python=3.9
  - pytorch
  - pytorch_geometric
  - pytorch_cluster
  - pytorch_scatter
  - pytorch_sparse
  - numpy
  - h5py
  - e3nn
  - dgllife
  - dgl
  - rdkit
  # testing dependencies
  - pytest
  - pytest-cov
  - codecov

and running mamba env create -f devtools/conda-envs/test_env.yaml -n mtenn-test

[mikemhenry]

If we can't get to the bottom of this, then we may have to use the dglteam channel in the short term. @kaminow

Looking into this, but IMHO, way better to just drop python 3.9 support (or not test it on CI since it sounds like it is only a problem on CI, since @ijpulidos can make an env and so can I, micromamba create -n mtenn-py39 --dry-run --file devtools/conda-envs/test_env.yaml python=3.9 works for me on on Linux)

[mikemhenry]

CONDA_OVERRIDE_CUDA="" micromamba create -n mtenn-py39 --dry-run --file devtools/conda-envs/test_env.yaml python=3.9 works for me as well, thought I should check that to make sure it wasn't a GPU thing

[mikemhenry]

So my vote is to not worry about this unless we need python 3.9 in a production environment and drop python 3.9 in our testing matrix.

[kaminow]

I think the main worry with ignoring the issues with 3.9 is that it may mess with the asapdiscovery CI for 3.9, so we'd have to drop it there as well

[mikemhenry]

It looks like we have mtenn in our CI already there and it is working https://github.com/choderalab/asapdiscovery/blob/main/devtools/conda-envs/asapdiscovery-ubuntu-latest.yml#L90 so we wouldn't have to drop 3.9 from our CI matrix for asapdiscovery

[kaminow]

going to approve this based on our discussion today