Water density#423

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kuryla wants to merge 27 commits intoddmms:mainfrom

kuryla:water_density

Commits on Feb 22, 2026

Water densities analysis
Domantas Kuryla
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change thresholds
Domantas Kuryla
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Water density app
Domantas Kuryla
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Water density docs
Domantas Kuryla
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Commits on Mar 12, 2026

3dTMV benchmark (#380)

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Update MACE (#398)

ElliottKasoar
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Domantas Kuryla
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Tidy 3dTMV benchmark (#399)

ElliottKasoar
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Domantas Kuryla
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Fix setting MACE default dtype (#400)

ElliottKasoar
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Domantas Kuryla
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Add mace-polar models (#401)

ElliottKasoar
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Domantas Kuryla
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Bump version for release 0.3.1

ElliottKasoar
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Domantas Kuryla
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Add BMIM Cl bond formation benchmark (#334)

PythonFZ
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Domantas Kuryla
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Add QUID benchmark (#402)

authored and
Domantas Kuryla
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Add silicon interstitial NEBs benchmark (#326)

authored and
Domantas Kuryla
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Float64 precision for static tests (#408)

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ACONFL (#389)

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Domantas Kuryla
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Add loading wheels to site load and tab switching (#414)

joehart2001
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Domantas Kuryla
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Update pre-commit (#418)

ElliottKasoar
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Domantas Kuryla
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Show structure file path in WEAS app (#417)

joehart2001
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Domantas Kuryla
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Add structure visualisation for density scatter plots (#416)

authored and
Domantas Kuryla
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Update and add bounds for dependencies (#419)

ElliottKasoar
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Domantas Kuryla
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Replace trained_on_d3 with trained_on_dispersion (#413)

joehart2001
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Domantas Kuryla
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Allow custom options to be passed to calculations
Domantas Kuryla
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Water density calc
Domantas Kuryla
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Rename test and compute mean density from log
Domantas Kuryla
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Water density app
Domantas Kuryla
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Water density app
Domantas Kuryla
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Reset default equilib time and log interval in analysis
Domantas Kuryla
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