Allow parallel CPU IR finite-difference loop on GPU nodes - #102
Merged
Conversation
Remove the gpu4pyscf veto from QUANTUI_FREQ_PARALLEL gating so HPC nodes with one GPU and many cores can fan displaced SCFs to CPU workers while reference SCF and Hessian still use the GPU. Document the env var and NCShare tradeoff in CLI, help, and copilot instructions. Co-authored-by: Jonathan Schultz <jonathanschultzNU@users.noreply.github.com>
Persist compute.freq_parallel in user settings with a checkbox on the Status/Settings panel. freq_ir_workers reads settings when the env var is unset; QUANTUI_FREQ_PARALLEL still overrides for HPC job scripts. Co-authored-by: Jonathan Schultz <jonathanschultzNU@users.noreply.github.com>
Reformat test_freq_ir_workers.py and app.py to satisfy pre-commit black. Co-authored-by: Jonathan Schultz <jonathanschultzNU@users.noreply.github.com>
jonathanschultzNU
marked this pull request as ready for review
August 30, 2026 15:15
jonathanschultzNU
added a commit
that referenced
this pull request
Aug 30, 2026
* feat(apptainer): enable IR parallel by default in CPU SIF The parallel IR-intensity worker path shipped in #102; this turns it on for classroom CPU images via QUANTUI_FREQ_PARALLEL=1 in quantui.def. Settings reflects the deployment value and locks the checkbox while the env var is set (use QUANTUI_FREQ_PARALLEL=0 to force off site-wide). Co-authored-by: Cursor Agent <cursoragent@cursor.com> * style: fix pre-commit lint on freq-parallel PR end-of-file-fixer on tests/test_freq_ir_workers.py; ruff import order in app.py. Co-authored-by: Cursor Agent <cursoragent@cursor.com> --------- Co-authored-by: Cursor Agent <nccu-schultz-lab@users.noreply.github.com> Co-authored-by: Cursor Agent <cursoragent@cursor.com>
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Summary
~/.quantui/settings.jsonascompute.freq_parallel).QUANTUI_FREQ_PARALLELstill works for HPC job scripts and overrides the saved setting when set.Usage
In the app: System Settings → enable Parallelize IR intensity displacements (CPU).
Or via environment (overrides Settings):
export QUANTUI_FREQ_PARALLEL=1 voila notebooks/molecule_computations.ipynbTest plan
pytest tests/test_freq_ir_workers.py tests/test_user_settings.py tests/test_est_frequency_cost_model.py::TestParallelIrAwareness -q --no-cov