Add polymer simulations benchmark#539

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gncs wants to merge 19 commits into

gncs:feature/polymers

Commits on Jul 10, 2026

Add polymer density benchmark (molecular_dynamics/polymers)

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joehart2001
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Polish polymer benchmark: docstrings, build CLI, comment retention

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joehart2001
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Polymer review fixes: self-heal resume, EMC output check, doc cleanup

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joehart2001
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Add top-level polymers README; trim generation/README

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joehart2001
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reduce last stage to 500ps

gncs
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joehart2001
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add polymer app and update md yml
joehart2001
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Update ml_peg/calcs/molecular_dynamics/polymers/calc_polymers.py

gncs
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joehart2001
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add small, medium and large polymer subsets with example slurm script
joehart2001
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Document 500 ps polymer production stage

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joehart2001
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Add polymer density user guide docs

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joehart2001
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Simplify polymer protocol schedule

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joehart2001
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fix structure visualisation to use polymer names
joehart2001
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add small, medium and large set MAEs
joehart2001
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change split of polymer sets
joehart2001
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update sets readme
joehart2001
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loading data from csvs
joehart2001
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update slurm example to match new sets
joehart2001
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upload poloymers to s3
joehart2001
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fix imports and add element filtering
joehart2001
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