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Change residue level MOI calculation to all atom - #445

Merged

ioanaapapa merged 12 commits into

mainfrom

441-all-atom-MOI-refactored

Oct 19, 2026

Merged

Change residue level MOI calculation to all atom#445
ioanaapapa merged 12 commits into
mainfrom
441-all-atom-MOI-refactored

Commits on Oct 9, 2026
- changed moi to all atoms and residue custom principal axes to vanilla principal axes
  ioanaapapa
  committed
  81d6721
- changed unit tests
  ioanaapapa
  committed
  56ed6d8
- updated regression tests baselines
  ioanaapapa
  committed
  9791aef
- updated regression tests
  ioanaapapa
  committed
  f4964d7
Commits on Oct 13, 2026
- removed get_UA_masses
  ioanaapapa
  committed
  77be1bf
Commits on Oct 15, 2026
Commits on Oct 16, 2026