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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Drop support for python 3.7, add 3.10 to CI #161

Open dotsdl opened 2 years ago

dotsdl commented 2 years ago

In line with NEP29: https://numpy.org/neps/nep-0029-deprecation_policy.html

Merge after 2021.12.26.

Status

dotsdl commented 2 years ago

Scratching my head on what we're seeing for Python 3.10 CI:

Updating 'fah-xchem' env from conda env update...
  /usr/share/miniconda/condabin/mamba env update --name fah-xchem --file /home/runner/work/fah-xchem/fah-xchem/devtools/conda-envs/setup-miniconda-patched-test.yaml

  Looking for: ['fire', 'jinja2', 'joblib', 'matplotlib', 'mdtraj', "numpy[version='>=1.19']", 'openeye-toolkits', 'openmm', 'openmmtools', "pandas[version='>=1.1']", 'perses', 'plotly', 'pydantic', 'pymbar', "python[version='>=3.6']", 'rich', "seaborn[version='>=0.11']", 'simplejson', 'networkx', 'beautifulsoup4', 'pip', 'pytest', 'pytest-cov', 'codecov', 'arsenic', 'python=3.10']

  Encountered problems while solving:
    - nothing provides python 3.3* needed by pymbar-3.0.0.beta1-np19py33_1

  pkgs/main/noarch          
  pkgs/r/linux-64           
  pkgs/r/noarch             
  openeye/linux-64          
  openeye/noarch            
  pkgs/main/linux-64        
  omnia/noarch              
  omnia/linux-64            
  conda-forge/noarch        
  conda-forge/linux-64
dotsdl commented 2 years ago

Still not sure why we're getting failures on python 3.10. I originally thought this could be due to OpenMM (openmm/openmm#3456), but since there are now conda packages for OpenMM for python 3.10 this doesn't seem to be the case. We're still seeing the same error.