Updated Bayesian Optimization Workflow#14

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jaeminy00 wants to merge 32 commits into

mcgalcode:masterfrom

jaeminy00:master

Commits on Apr 9, 2026

Commits on Apr 16, 2026

Bayesian workflow jobs
jaeminy00
committed

Commits on Apr 17, 2026

Commits on Apr 18, 2026

more kwargs error!!!
jaeminy00
committed

Commits on Apr 20, 2026

fixed KeyError issue arising from using floats instead of ints when setting temperatures; rxn-network uses string instead of float/int so the decimal point caused KeyErrors.
jaeminy00
committed
fixed mongoDB max memory issue, now passes the path instead of the whole json
jaeminy00
committed
fixed flows/bayesian.py as well
jaeminy00
committed

Commits on Apr 21, 2026

made changes to kwargs logic to make sure everything is passed down correctly, while making sure the reaction library path is exported in BO workflow when it is first generated to prevent mongoDB m…
jaeminy00
committed

Commits on May 4, 2026

accounting for when job walltime hits and need to re-launch on a new hpc job
jaeminy00
committed

Commits on May 6, 2026

Enable optimization of precursor amounts with ratios
jaeminy00
authored

Commits on May 7, 2026

fixed fireworks saving launcher files to wrong directories
Jaemin Yoo
committed

Commits on May 24, 2026

changes to make sure the correct job is picked up by fireworks; modified
Jaemin Yoo
committed

Commits on May 26, 2026

Commits on May 27, 2026

changed default compress_freq to 500, instead of 1, for BO workflows to improve speed.
jaeminy00
committed

Commits on May 29, 2026

changed default metastability cutoff from 0.1 to 0.03
jaeminy00
committed