Analysis cutoffs, and default log for ASEGeoOpt node #445
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…graph model, no duplicates in FilterAllowedMolecules
…ained, assumed 1 bin edge before
for more information, see https://pre-commit.ci
…dded log_file out to ASEGeoOpt node
…ained, assumed 1 bin edge before
…dded log_file out to ASEGeoOpt node
…nto analysis_cutoffs
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #445 +/- ##
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Coverage ? 72.07%
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Files ? 121
Lines ? 5136
Branches ? 0
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Hits ? 3702
Misses ? 1434
Partials ? 0 ☔ View full report in Codecov by Sentry. |
PythonFZ
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Dec 18, 2025
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| def atoms_to_graph(atoms: ase.Atoms, cutoffs: dict[str, float] | None = None) -> nx.Graph: | ||
| """Converts ASE Atoms into a Graph based on their | ||
| bond connectivity. |
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It would be worth while migrating this to https://github.com/zincware/molify at some point. This must not be part of this PR, but molify uses e.g. https://luthaf.fr/vesin/latest/ for much faster neighbor lists and should have better integration tests. Let me know if you'd like to have a look.
PythonFZ
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LGTM 👍 Thanks for your contribution
TobiasDijkhuis
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Jan 14, 2026
Analysis cutoffs, and default log for ASEGeoOpt node (zincware#445)
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I accidentally closed the previous pull request by force pushing to my fork.
Please see #444.