Message passing operation - #59

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raimis wants to merge 18 commits into

openmm:masterfrom

raimis:messages

Commits on Jun 7, 2022

Move the code from https://github.com/openmm/NNPOps/pull/58
Raimondas Galvelis
committed
1a44054
Integrate the message passing kernel
Raimondas Galvelis
committed
8fd009d
Support pre-Kepler GPUs
Raimondas Galvelis
committed
b9de467

Commits on Jun 14, 2022

Merge branch 'master' into messages
Raimondas Galvelis
committed
5d9994a
Fix a merging artifact
Raimondas Galvelis
committed
4070236
Fix another merge artifact
Raimondas Galvelis
committed
7f47b19

Commits on Jun 15, 2022

Factor out atomicAdd
Raimondas Galvelis
committed
6f22079
Add an include guard
Raimondas Galvelis
committed
b8e0089
Factor out the accessor
Raimondas Galvelis
committed
71a8469

Commits on Aug 1, 2022

Merge branch 'openmm:master' into messages
raimis
authored
de52137

Commits on Aug 2, 2022

Fix a function name
Raimondas Galvelis
committed
982e5b5

Commits on Aug 18, 2022

Merge branch 'master' into messages
Raimondas Galvelis
authored
0463d65
Add the message passing tests
Raimondas Galvelis
committed
c0c6142

Commits on Aug 19, 2022

Tune the test tolerances
Raimondas Galvelis
committed
5b6507e
Enable the tests
Raimondas Galvelis
committed
8826219
Fixed the tests
Raimondas Galvelis
committed
9bf61c6
Add documentation
Raimondas Galvelis
committed
77cb418

Commits on Sep 7, 2022

Fix a typo
Raimondas Galvelis
committed
47c2495