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

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

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ee2dde4
Sync main with upstream OpenMM-ML
CheukHinHoJerry Sep 10, 2026
94f7fb1
Add graph-longrange PolarMACE electrostatic embedding
CheukHinHoJerry Sep 10, 2026
96a14b4
Merge remote-tracking branch 'origin/main' into feat/graph-longrange-…
CheukHinHoJerry Sep 10, 2026
95c57fe
Use graph-longrange external-source wrappers
CheukHinHoJerry Sep 10, 2026
7b1004f
Remove link-atom scope from electrostatic embedding
CheukHinHoJerry Sep 10, 2026
76427cc
Restrict external MM sources to point charges
CheukHinHoJerry Sep 10, 2026
ec8510b
Rely on MACE Polar compatibility repair
CheukHinHoJerry Sep 10, 2026
b56181c
Keep user guide unchanged
CheukHinHoJerry Sep 10, 2026
409dcd3
Simplify MACE model loading
CheukHinHoJerry Sep 10, 2026
765661b
Use interaction energy by default
CheukHinHoJerry Sep 10, 2026
60808ac
Keep MACE-specific embedding logic electrostatic
CheukHinHoJerry Sep 10, 2026
a8b89e1
Simplify MACE embedding documentation
CheukHinHoJerry Sep 10, 2026
e46dd2a
Simplify external source preparation
CheukHinHoJerry Sep 10, 2026
f2e3325
Simplify MACE adapter setup
CheukHinHoJerry Sep 10, 2026
e7a14e7
Fix PolarMACE energy selection and reject charge offsets
CheukHinHoJerry Sep 10, 2026
dad64e5
Pin graph_longrange to the external_field branch
CheukHinHoJerry Sep 16, 2026
8b03c62
Merge upstream main (1.8) and keep full-system positions on the elect…
CheukHinHoJerry Sep 17, 2026
fe1fb1a
Tidy the electrostatic embedding validation gates
CheukHinHoJerry Sep 17, 2026
00392e5
Leave the precision logic alone and restore upstream's precision note
CheukHinHoJerry Sep 17, 2026
14a3abd
Follow the EMLE embedding's style: camelCase, explicit callback argum…
CheukHinHoJerry Sep 17, 2026
fc68adb
Drop the tests from this PR
CheukHinHoJerry Sep 17, 2026
6690328
clean up
CheukHinHoJerry Sep 17, 2026
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2 changes: 1 addition & 1 deletion devtools/requirements/mace-aimnet-torchmd.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -6,4 +6,4 @@ ase
huggingface-hub
torchani
git+https://github.com/ChengUCB/les.git@v0.2.0
git+https://github.com/WillBaldwin0/graph_electrostatics.git@v0.4.0
git+https://github.com/WillBaldwin0/graph_electrostatics.git@external_field
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