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Pull requests: ddmms/ml-peg

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Pull requests list

Add tags to ingested tests and provide dedicated tabs
#434 opened Mar 18, 2026 by joehart2001 • Draft
1 task done
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Feat/add folmsbee conformer benchmark new benchmark Proposals and suggestions for new benchmarks
#429 opened Mar 16, 2026 by lwehrhan Loading…
4 of 5 tasks
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Bond dissociation energy benchmark new benchmark Proposals and suggestions for new benchmarks
#426 opened Mar 12, 2026 by gelzinyte Loading…
5 tasks done
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Water density new benchmark Proposals and suggestions for new benchmarks
#423 opened Mar 12, 2026 by kuryla Loading…
5 tasks done
Volume scans going to very high densities new benchmark Proposals and suggestions for new benchmarks
#421 opened Mar 10, 2026 by JPDarby Loading…
5 tasks done
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download button for csv, png, svg - attempt 2 enhancement New feature or request
#420 opened Mar 10, 2026 by joehart2001 Loading…
1 task done
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Add superacid HF/SbF5 density benchmark Ref #379 new benchmark Proposals and suggestions for new benchmarks
#410 opened Mar 5, 2026 by mattiaperr • Draft
3 of 5 tasks
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Adding cleavage benchmarks new benchmark Proposals and suggestions for new benchmarks
#404 opened Mar 4, 2026 by vue1999 Loading…
5 tasks done
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Plutonium Dioxide benchmark new benchmark Proposals and suggestions for new benchmarks
#396 opened Mar 1, 2026 by williamdavie Loading…
5 tasks done
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Setup solid-state electrolytes benchmark new benchmark Proposals and suggestions for new benchmarks
#394 opened Feb 26, 2026 by ThiagoReschutzegger Loading…
5 tasks done
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Metal surface reconstuctions benchmark new benchmark Proposals and suggestions for new benchmarks
#392 opened Feb 25, 2026 by Felixrccs Loading…
5 tasks done
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Add Ti64 and diamond phonon benchmarks new benchmark Proposals and suggestions for new benchmarks
#391 opened Feb 24, 2026 by 7radians Loading…
6 tasks done
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New benchmark: Elemental Transition Metals Vacancy Formation Energies new benchmark Proposals and suggestions for new benchmarks
#390 opened Feb 23, 2026 by alxdr-peuch Loading…
5 tasks done
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Liquid densities lr new benchmark Proposals and suggestions for new benchmarks
#388 opened Feb 21, 2026 by kuryla Loading…
5 tasks done
11
model selection enhancement New feature or request
#378 opened Feb 18, 2026 by joehart2001 Loading…
1 task done
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Adding SBH17 surface barriers benchmark new benchmark Proposals and suggestions for new benchmarks
#375 opened Feb 18, 2026 by gkleryoung Loading…
5 tasks done
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Element filtering enhancement New feature or request
#368 opened Feb 16, 2026 by joehart2001 • Draft
1 task done
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Aqueous Iron Chloride Oxidation States lr new benchmark Proposals and suggestions for new benchmarks
#360 opened Feb 11, 2026 by PKourtis Loading…
4 of 5 tasks
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Low dimensional benchmark new benchmark Proposals and suggestions for new benchmarks
#355 opened Feb 9, 2026 by JonathanSchmidt1 Loading…
5 tasks done
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ethanol-water density curves new benchmark Proposals and suggestions for new benchmarks
#353 opened Feb 7, 2026 by arnon-1 Loading…
5 tasks done
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NEB surface reaction new benchmark Proposals and suggestions for new benchmarks
#350 opened Feb 6, 2026 by jungsdao Loading…
5 tasks done
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Water slab dipoles new benchmark Proposals and suggestions for new benchmarks
#349 opened Feb 5, 2026 by MandyHoffmann Loading…
5 tasks done
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Adding benchmarks for iron new benchmark Proposals and suggestions for new benchmarks
#345 opened Feb 4, 2026 by ttompa Loading…
5 tasks done
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Added benchmark CRBH20 reaction energy barriers dataset new benchmark Proposals and suggestions for new benchmarks
#343 opened Feb 4, 2026 by Quantumplations Loading…
5 tasks done
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[WIP] Benchmark of bulk crystal structure properties using quasiharmonic atomate2 workflow new benchmark Proposals and suggestions for new benchmarks
#342 opened Feb 4, 2026 by JonathanSchmidt1 Loading…
4 of 5 tasks
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