Owner

BlauGroup

3 indexed repositories · View on GitHub

RNMC

C++ · 23 stars
NanoParticleTools

Python · 12 stars
mrnet
Mr. Network is a python reaction-network for molecular systems

Python · 11 stars

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Convert tests to use pytest Open

enhancement help wanted

BlauGroup/mrnet#6 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 14, 2026
Improved cost functions Open

BlauGroup/mrnet#17 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 14, 2026
Better core interfaces Open

BlauGroup/mrnet#19 · 0 comments · 0 reactions · 2 assignees · Indexed Sep 14, 2026
Checkpointing for PR solving Open

enhancement help wanted

BlauGroup/mrnet#22 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 14, 2026
Remove duplicate paths Open

enhancement good first issue help wanted

BlauGroup/mrnet#23 · 2 comments · 0 reactions · 2 assignees · Indexed Sep 14, 2026
Functions to change temperature and electron free energy for a reaction network Open

enhancement good first issue help wanted

BlauGroup/mrnet#26 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Computable properties of huge reaction networks Open

BlauGroup/mrnet#30 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Accelerate PR solving for exponential cost functions Open

BlauGroup/mrnet#32 · 0 comments · 0 reactions · 3 assignees · Indexed Sep 14, 2026
Add tool to visualize reaction networks Open

enhancement help wanted

BlauGroup/mrnet#33 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 14, 2026
Split reaction nodes could be re-unified to nearly halve the number of nodes/edges Open

BlauGroup/mrnet#37 · 2 comments · 0 reactions · 2 assignees · Indexed Sep 14, 2026
Make concerted reactions only allowed for a consistent reaction center Open

BlauGroup/mrnet#40 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 14, 2026
Considering ion charge when deducing reactions Open

BlauGroup/mrnet#41 · 0 comments · 0 reactions · 2 assignees · Indexed Sep 14, 2026
Considering conformers, cis/trans isomers, and stereoisomers when deducing reactions Open

BlauGroup/mrnet#42 · 0 comments · 0 reactions · 2 assignees · Indexed Sep 14, 2026
Concerted reaction tests should also test against reaction free energy Open

BlauGroup/mrnet#89 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 14, 2026
N shortest paths should implicitly remove duplicates Open

BlauGroup/mrnet#117 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Replace pickles with msgpak Open

BlauGroup/mrnet#122 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Logging more output data Open

enhancement

BlauGroup/RNMC#9 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Simulation analysis incorrect: occurrences_per_atom Open

bug

BlauGroup/NanoParticleTools#23 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Add feature to pass metadata and task_label to the trajectory document Open

enhancement

BlauGroup/NanoParticleTools#24 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Save average population vs t in the task doc Open

enhancement

BlauGroup/NanoParticleTools#25 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Trajectories being parsed, analyzed, and saved despite not reaching the required runtime Open

bug

BlauGroup/NanoParticleTools#26 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Add ability to limit the # of levels of each dopant Open

enhancement

BlauGroup/NanoParticleTools#38 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Add examples Open

BlauGroup/NanoParticleTools#40 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026
Issue with Tb Open

BlauGroup/NanoParticleTools#45 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 14, 2026

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