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Fix and update Dockerfile #1220

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PR Summary:

The docker build is failing after the change from setup.py to pyproject.toml. While fixing that, I figured we could switch to a mamba and ubuntu-based image (here) instead of an anaconda and alpine one (here) since the current workflow installs mamba anyway.

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codecov bot commented Jan 23, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 84.85%. Comparing base (62b3b1a) to head (a21bb40).
Report is 2 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1220   +/-   ##
=======================================
  Coverage   84.85%   84.85%           
=======================================
  Files          53       53           
  Lines        4799     4800    +1     
=======================================
+ Hits         4072     4073    +1     
  Misses        727      727           

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@chrisjonesBSU
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dockerbuild

@chrisjonesBSU
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\dockerbuild

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Well, I was trying to create a job that would test the docker build only when triggered to do so, either by a comment, or if Dockerfile was changed. Testing the docker build on every commit to a PR would be excessive. I couldn't get the triggers to work. I'll mess around with that some more on a fork or test repo. I think it would be a useful addition eventually.

Building the new dockerfile works for me locally. If it passes here after merging I'll make similar updates to foyer and gmso.

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