Skip to content

Pull requests: argonne-lcf/ChemGraph

New pull request New
25 Open 144 Closed
25 Open 144 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Improve invalid calculator_type error to list accepted field values
#216 opened Aug 21, 2026 by williamyxl Collaborator Loading…
6 of 10 tasks
feat(ui): attach files to chat messages
#213 opened Aug 21, 2026 by keceli Contributor Loading…
feat(ui): interactive IR spectra and optimization convergence plots
#212 opened Aug 21, 2026 by keceli Contributor Loading…
feat(ui): modern navigation, responsive viewers, and a chemgraph ui command
#211 opened Aug 21, 2026 by keceli Contributor Loading…
feat(ui): provider-first setup with in-UI Globus login for ALCF
#210 opened Aug 21, 2026 by keceli Contributor Loading…
fix(ui): attribute artifacts to the exchange that produced them
#209 opened Aug 21, 2026 by keceli Contributor Loading…
Add full-XPU llama.cpp inference recipes for ALCF Aurora
#208 opened Aug 21, 2026 by williamyxl Collaborator • Draft
7 of 10 tasks
1
Add first-class Aurora on-node inference provider (aurora:)
#207 opened Aug 21, 2026 by williamyxl Collaborator Loading…
8 of 10 tasks
Single loader + agent migration (#201, PR 2)
#205 opened Aug 21, 2026 by tdpham2 Collaborator Loading…
1
feat(iri): MCP server + skill card for ALCF IRI tools
#199 opened Aug 20, 2026 by JinchuLi2002 Collaborator Loading…
4 of 5 tasks
2
Add image-to-SMILES tools with four local models and an LLM fallback
#198 opened Aug 19, 2026 by reowszer Collaborator Loading…
6 of 10 tasks
20
Register the OCSR workflow and expose its tools
#187 opened Aug 17, 2026 by reowszer Collaborator Loading…
7 of 10 tasks
Add OCSR calibration for custom model committees and datasets
#186 opened Aug 17, 2026 by reowszer Collaborator Loading…
7 of 10 tasks
Add OCSR subprocess backends and agent-facing tools
#185 opened Aug 17, 2026 by reowszer Collaborator Loading…
7 of 10 tasks
Add isolated environments for four OCSR specialist models
#184 opened Aug 17, 2026 by reowszer Collaborator Loading…
7 of 10 tasks
Add OCSR core, model registry, and agreement calibration
#183 opened Aug 17, 2026 by reowszer Collaborator Loading…
6 of 10 tasks
6
Add runtime-selectable MLIP calculation tools
#179 opened Aug 14, 2026 by tdpham2 Collaborator Loading…
4 of 10 tasks
1
academy: Codex ChatGPT-subscription end-to-end (no Argo)
#170 opened Aug 7, 2026 by JinchuLi2002 Collaborator • Draft
2 tasks
Make mace-torch an optional extra
#169 opened Aug 5, 2026 by reowszer Collaborator Loading…
8 of 10 tasks
1
Add an Aurora Quantum ESPRESSO long-run cap-to-resume example
#164 opened Jul 31, 2026 by reowszer Collaborator • 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 Collaborator Loading…
6 of 10 tasks
1
Add VASP and Quantum ESPRESSO plane-wave DFT calculators
#162 opened Jul 31, 2026 by reowszer Collaborator Loading…
7 of 10 tasks
4
academy: fresh-install fixes
#160 opened Jul 29, 2026 by JinchuLi2002 Collaborator Loading…
6 tasks done
23
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…
ProTip! Type g i on any issue or pull request to go back to the issue listing page.