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replaced bondgraph with networkx #1087

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merged 13 commits into from
Mar 9, 2023
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chrisiacovella
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PR Summary:

Related to PR #1084

Basically, the bond graph is replaced with networkx.

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

@chrisiacovella
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chrisiacovella commented Feb 3, 2023

Tests for converting to gmso will fail until we can push a PR with updates to the gmso conversion functions, but all tests pass on my local machine (with updated gmso routines).

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codecov bot commented Feb 3, 2023

Codecov Report

Base: 90.64% // Head: 89.37% // Decreases project coverage by -1.27% ⚠️

Coverage data is based on head (898c7a9) compared to base (7092d58).
Patch coverage: 81.25% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1087      +/-   ##
==========================================
- Coverage   90.64%   89.37%   -1.27%     
==========================================
  Files          61       61              
  Lines        6240     6164      -76     
==========================================
- Hits         5656     5509     -147     
- Misses        584      655      +71     
Impacted Files Coverage Δ
mbuild/lib/recipes/silica_interface.py 15.38% <0.00%> (-84.62%) ⬇️
mbuild/bond_graph.py 37.50% <100.00%> (-51.64%) ⬇️
mbuild/compound.py 96.77% <100.00%> (-0.10%) ⬇️
mbuild/lib/bulk_materials/amorphous_silica_bulk.py 42.85% <0.00%> (-57.15%) ⬇️

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@daico007
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daico007 commented Feb 8, 2023

Did some digging and googling, I think the failing test probably memory related (known issue with networkx graph of complicated graph)

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daico007 commented Feb 8, 2023

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LGTM!

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@CalCraven CalCraven left a comment

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Minor changes, and one major change if we deem it worthwhile to try to make the bondgraphs as fast as possible. If we want this connected_components change, I will open the PR in GMSO that will allow the 5 tests to pass in mBuild.

mbuild/bond_graph.py Show resolved Hide resolved
mbuild/bond_graph.py Show resolved Hide resolved
mbuild/tests/test_silica_interface.py Show resolved Hide resolved
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Okay, as soon as the CI get's figured out this is good to go. Can we make a change to mbuild/.github/workflows/CI.yaml, such as this line, to skip over that test?

@daico007 daico007 merged commit 3d64ab4 into mosdef-hub:main Mar 9, 2023
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3 participants