vibe-queue: provenance-aware job execution for computational chemistry across workstations and clusters
- 1Mulliken Center for Theoretical Chemistry
- 2University of Bonn
Abstract
Computational chemistry campaigns span workstations and institutional clusters, while calculation software changes during development. We present vibe-queue 1.0.0, an open-source execution layer connecting inputs, resource requests, runtime identity, execution state, and recovered outputs. Background services run local and SSH-accessible jobs; external drivers submit cluster jobs through Torque/PBS or Slurm. Fixed runtime environments preserve selected software across updates. Portable bundles, recorded resource estimates, host-selection policies, and a fleet dashboard support distributed campaigns. An authenticated HTTPS gateway accepts submissions without fleet network access, while linked workflows connect calculation, validation, and rendering through checksummed transfers. Existing programs execute as separate processes, including vibe-qc; retrieved results can be inspected with vibe-view. We describe the architecture, operational limits, and chemistry workflow for the fixed 1.0.0 release. Its release-candidate verification record contains 13,149 passing tests and 37 skipped tests. These checks support documented software behavior; scientific correctness and suitability for a particular cluster require separate validation.
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BibTeX
@misc{peintinger2026vibequeue,
title = {{vibe-queue: provenance-aware job execution for computational chemistry across workstations and clusters}},
author = {Michael F. Peintinger},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15011091/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011091/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - vibe-queue: provenance-aware job execution for computational chemistry across workstations and clusters
AU - Michael F. Peintinger
PY - 2026
DA - 2026/10/27
PB - ChemRxiv
DO - 10.26434/chemrxiv.15011091/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011091/v1
AB - Computational chemistry campaigns span workstations and institutional clusters, while calculation software changes during development. We present vibe-queue 1.0.0, an open-source execution layer connecting inputs, resource requests, runtime identity, execution state, and recovered outputs. Background services run local and SSH-accessible jobs; external drivers submit cluster jobs through Torque/PBS or Slurm. Fixed runtime environments preserve selected software across updates. Portable bundles, recorded resource estimates, host-selection policies, and a fleet dashboard support distributed campaigns. An authenticated HTTPS gateway accepts submissions without fleet network access, while linked workflows connect calculation, validation, and rendering through checksummed transfers. Existing programs execute as separate processes, including vibe-qc; retrieved results can be inspected with vibe-view. We describe the architecture, operational limits, and chemistry workflow for the fixed 1.0.0 release. Its release-candidate verification record contains 13,149 passing tests and 37 skipped tests. These checks support documented software behavior; scientific correctness and suitability for a particular cluster require separate validation.
ER -