Add PolarMACE electrostatic ML/MM embedding via graph-longrange - #169

Draft

CheukHinHoJerry wants to merge 22 commits into

openmm:mainfrom

CheukHinHoJerry:feat/graph-longrange-polarmace-embedding

Commits on Sep 10, 2026

Sync main with upstream OpenMM-ML
CheukHinHoJerry
committed
ee2dde4
Add graph-longrange PolarMACE electrostatic embedding
CheukHinHoJerry
committed
94f7fb1
Merge remote-tracking branch 'origin/main' into feat/graph-longrange-polarmace-embedding
CheukHinHoJerry
committed
96a14b4
Use graph-longrange external-source wrappers
CheukHinHoJerry
committed
95c57fe
Remove link-atom scope from electrostatic embedding
CheukHinHoJerry
committed
7b1004f
Restrict external MM sources to point charges
CheukHinHoJerry
committed
76427cc
Rely on MACE Polar compatibility repair
CheukHinHoJerry
committed
ec8510b
Keep user guide unchanged
CheukHinHoJerry
committed
b56181c
Simplify MACE model loading
CheukHinHoJerry
committed
409dcd3
Use interaction energy by default
CheukHinHoJerry
committed
765661b
Keep MACE-specific embedding logic electrostatic
CheukHinHoJerry
committed
60808ac
Simplify MACE embedding documentation
CheukHinHoJerry
committed
a8b89e1
Simplify external source preparation
CheukHinHoJerry
committed
e46dd2a
Simplify MACE adapter setup
CheukHinHoJerry
committed
f2e3325
Fix PolarMACE energy selection and reject charge offsets
CheukHinHoJerry
committed
e7a14e7

Commits on Sep 16, 2026

Pin graph_longrange to the external_field branch

CheukHinHoJerry
and
claude
committed
dad64e5

Commits on Sep 17, 2026

Merge upstream main (1.8) and keep full-system positions on the electrostatic path

CheukHinHoJerry
and
claude
committed
8b03c62
Tidy the electrostatic embedding validation gates

CheukHinHoJerry
and
claude
committed
fe1fb1a
Leave the precision logic alone and restore upstream's precision note

CheukHinHoJerry
and
claude
committed
00392e5
Follow the EMLE embedding's style: camelCase, explicit callback arguments

CheukHinHoJerry
and
claude
committed
14a3abd
Drop the tests from this PR

CheukHinHoJerry
and
claude
committed
fc68adb
clean up
CheukHinHoJerry
committed
6690328