Remove empty special_pairs objects in HOOMD forcefield and code CI update - #997
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CalCraven wants to merge 9 commits into
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Remove empty special_pairs objects in HOOMD forcefield and code CI update#997CalCraven wants to merge 9 commits into
CalCraven wants to merge 9 commits into
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Can get an Error: When performing sim.run, and this is the source. It's not actually causing any simulation issues, i.e. the simulation will run as intended, but will be nice to remove this message so users can better diagnose real errors with their setup. for force in forces:
if isinstance(force, hoomd.md.special_pair.LJ):
if len(list(force.params.items())) is 0:
remove=True
break
if remove:
forces.remove(force)
return forces |
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #997 +/- ##
==========================================
+ Coverage 93.14% 93.17% +0.03%
==========================================
Files 67 67
Lines 8151 8174 +23
==========================================
+ Hits 7592 7616 +24
+ Misses 559 558 -1 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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This PR is also going to update many of the Linting issues noticed in the latest pre-commit PR. |
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PR Summary:
Removal and better testing of different special pairs handling in the GMSO Forcefield to HOOMD conversion. Any special pairs that are empty, i.e. (value is 1), so they're not treated specially, can be removed from the special pairs handling.
Also, fix many suggestions made during pre-commit from #995
PR Checklist