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@keceli keceli released this 16 Sep 05:41
· 951 commits to main since this release
v2025.09.12
7fd4133
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Learn about vigilant mode.

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.
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