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The-Schultz-Lab / QuantUI Public

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Updates#12

Merged

NCCU-Schultz-Lab merged 16 commits into

mainThe-Schultz-Lab/QuantUI:mainfrom

updatesThe-Schultz-Lab/QuantUI:updatesCopy head branch name to clipboard

May 1, 2026

Conversation Commits16 (16)Checks Files changed

Merged

Updates#12
NCCU-Schultz-Lab merged 16 commits into
mainfrom
updates

Commits

Commits on Apr 29, 2026

Clarify pyscf-properties install instructions
NCCU-Schultz-Lab
committed
Add tests for results_storage
NCCU-Schultz-Lab
committed
Add freq analysis history tests; relax check
NCCU-Schultz-Lab
committed

Commits on Apr 30, 2026

Improve vib rendering robustness & WSL launch
NCCU-Schultz-Lab
committed
Re-render IR figure on accordion show
NCCU-Schultz-Lab
committed

Commits on May 1, 2026

Use pyscf.prop.infrared; add IR tests
NCCU-Schultz-Lab
committed
Add last_calc_type, responsive Plotly, event cull
NCCU-Schultz-Lab
committed
Persist and load preopt trajectory
NCCU-Schultz-Lab
committed
Build pyscf mol atom list and add SP tests
NCCU-Schultz-Lab
committed
Add history tests and PES/TD-DFT support
NCCU-Schultz-Lab
committed
Avoid result dirs colliding; skip PySCF on Windows
NCCU-Schultz-Lab
committed
Support multiple pyscf IR APIs; constrain pyscf
NCCU-Schultz-Lab
committed
Prefer Infrared.kernel(); tighten pyscf range
NCCU-Schultz-Lab
committed
Update pyscf dependency in pyproject.toml
NCCU-Schultz-Lab
committed
Prefer core pyscf.nmr; add pyscf-properties
NCCU-Schultz-Lab
committed
Numerical IR calc + pyscf NMR compatibility fixes
NCCU-Schultz-Lab
committed

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