Streamline screening workflows - #133

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galjos merged 1 commit into

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streamline-workflows

Jul 22, 2026

galjos commented Jul 22, 2026 •

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Summary

unify the CLI and automatic backend setup
add strict redox sharding and collection for Slurm
rank only comparable molecular energies
simplify documentation, packaging, and CI

Validation

521 passed, 6 skipped; 96% coverage
Pylint 9.06/10
strict docs, package checks, and clean wheel install passed

Conda-forge publication is tracked in #132.


          Streamline screening workflows

galjos merged commit 4a153e3 into main

3 checks passed

galjos deleted the streamline-workflows branch

July 22, 2026 14:57

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