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Pull requests: argonne-lcf/ChemGraph

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Pull requests list

Add an Aurora Quantum ESPRESSO long-run cap-to-resume example
#164 opened Jul 31, 2026 by reowszer Contributor • Draft
6 of 10 tasks
Add wall-clock cap, run manifest, and chemgraph resume for long-running calculations
#163 opened Jul 31, 2026 by reowszer Contributor Loading…
6 of 10 tasks
Add VASP and Quantum ESPRESSO plane-wave DFT calculators
#162 opened Jul 31, 2026 by reowszer Contributor Loading…
6 of 10 tasks
academy: fresh-install fixes
#160 opened Jul 29, 2026 by JinchuLi2002 Collaborator Loading…
6 tasks done
23
chore: update numerical and data dependencies
#158 opened Jul 27, 2026 by tdpham2 Collaborator Loading…
7 of 10 tasks
Feature/docking tool
#152 opened Jul 23, 2026 by btoheeb1 Collaborator Loading…
7 of 10 tasks
9
Fix target-scoped single-agent tool validation
#145 opened Jul 10, 2026 by rockyzl Loading…
2
Tugbey phonon
#129 opened Jun 4, 2026 by tugbey89 Collaborator Loading…
Enable spin calculations
#121 opened May 5, 2026 by keceli Contributor Loading…
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