v0.6.0

What's Changed

• Modified the EL backend implemenations, and added a EL backend test by @harikrishna1410 in #127
• Add ChemGraph Academy persistent agent runtime and dashboard by @JinchuLi2002 in #131
• Merge el_test into dev-globus-hpc: EL subprocess rework + HPC fixes by @tdpham2 in #133
• Update existing backends (Parsl, EL, Globus Compute, Globus Transfer) to ChemGraph by @tdpham2 in #132
• fix(academy,agent): PR-120 follow-up — optional-dep contract + calculator wiring by @JinchuLi2002 in #134
• Add pluggable execution backends, HPC MCP servers, and Academy multi-agent campaigns by @tdpham2 in #120
• Update ChemGraph evaluation by @tdpham2 in #138
• Fix Streamlit UI bugs: render crash, IR modes, math heuristic, config… by @keceli in #143
• Fix relative path resolution in tool file readers by @reowszer in #142
• Integrate dev: execution backends, Academy multi-agent, CGFastMCP, HPC/Globus by @tdpham2 in #139
• Rename PyPI distribution to chemgraph + add README long_description by @keceli in #148
• Thanks to Eduardo Bogado @eduardob999 for graciously giving up the chemgraph PyPI name so this project could adopt it. We really appreciate it.

New Contributors

• @harikrishna1410 made their first contribution in #127
• @JinchuLi2002 made their first contribution in #131
• @reowszer made their first contribution in #142

Full Changelog: v0.5.0...v0.6.0

Release v0.5.0

Highlights

• Update ChemGraph container and add Kubernetes deployment. #123
• Add execution layer to ChemGraph, including EnsembleLauncher, Parsl, Globus compute and Globus transfer. #120 #127
• Add initial Academy integration #120
• Updates package metadata to version 0.5.0 and fixes source-checkout version reporting so UI deployments do not show unknown.
• Modernizes the Streamlit UI with modular pages, improved chat/session behavior, available-calculator display, better math/report rendering, HTML report downloads, and build/host metadata.
• Adds calculator availability detection during agent initialization and improves calculator selection, including xTB/TBLite alias handling.
• Expands agent workflows with human-in-the-loop support, single-agent routing tests, retry/session fixes, and safer state serialization.
• Adds and improves CLI, memory/session persistence, model routing, MCP client support, RAG, XANES, and evaluation tooling.
• Adds Kubernetes, GHCR, Streamlit Cloud, HPC, and MCP deployment documentation and examples.
• Improves CI reliability with dependency pins, Windows serializer fixes, Ruff cleanup, and expanded tests.

v0.3.4

What's Changed

• Hotfix v0.3.3 by @keceli in #87
• Fix TBLite for Docker
• Add info on passing api keys for Docker

Full Changelog: v0.3.3...v0.3.4

v0.3.3

What's Changed

• Bug fixes, UI/UX improvements by @keceli in #86

Full Changelog: v0.3.2...v0.3.3

v0.3.0

What's Changed

• Fileio by @tdpham2 in #65
• Add MCP capability to ChemGraph by @tdpham2 in #67
• Add examples for using MCP on Aurora by @tdpham2 in #68
• Update pyproject.toml by @tdpham2 in #69
• Major Update: MCP Integration, ToolNode Refactor, and Notebook Refresh by @tdpham2 in #70
• Add gRASPA + Parsl + MCP capability for ChemGraph by @tdpham2 in #71
• Update package for PyPI release v0.2.0 by @keceli in #72
• Major changes with refactor: name changes, MCP, ALCF machine Parsl configs and unit tests by @tdpham2 in #74
• Minor changes to MCP, visualization and models by @tdpham2 in #76
• Add unit test for MCP servers and simple agent workflow by @tdpham2 in #77
• Add CI/CD workflow for dev branch by @tdpham2 in #78
• Update Polaris Parsl config by @tdpham2 in #79
• Add async pytest and update dev workflow to avoid Windows for now by @tdpham2 in #80
• Fix Argo endpoint handling and UI robustness by @keceli in #82
• Fix #84 Gemini API error: Add proper type annotation for dipole_value field by @arkaslittlemind in #85
• Major changes: MCP, File IO, HPC support by @tdpham2 in #81

New Contributors

• @arkaslittlemind made their first contribution in #85

Full Changelog: v2025.09.12...v0.3.0

LLM hackathon release

This release is based on the work done by the ChemGraph-IR team during LLM Hackathon: Murat Keçeli, Thang Pham, Abdullah al Azmi, Álvaro Vázquez-Mayagoitia, Jeremy E. Monat, Karnamohit Ranka, Kelly Tallau, Kevin Shen, Sandip Giri, Varun Rishi). Thanks to everyone who contributed ideas, code, reviews, and testing.

What's new

• IR visualization in the Streamlit UI: added an IR spectrum panel with image + table, a frequency selector, and a helper to animate vibrational trajectories in 3D.
• IR/Vibration file outputs: the ASE tool now writes frequencies.csv and per-mode .traj files, cleans prior .traj files, and saves an IR plot (ir_spectrum.png).
• AIMNET2 calculator that supports dipole calculations.
• Conda support & docs: introduced environment.yml and updated README/installation docs to create the conda environment from that file.
• Docs CI: added a GitHub Actions workflow to build and deploy docs with MkDocs.
• CI tweaks: temporarily removed UMA tests from the conda workflow.
• LLM backends: added groq support.

ChemGraph initial release for arxiv paper

Initial release of ChemGraph. This version is designed to reproduce our evaluation dataset (https://zenodo.org/records/15579317) by locking dependency versions.

Future releases will relax dependency constraints to support a broader range of environments.