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Add FlashMD #21

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Add FlashMD #21

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c27a222
Add more flags to kokkos version
frostedoyster Jul 9, 2025
1055ae8
Very rough draft
frostedoyster Aug 18, 2025
0655907
Call model and add momenta
johannes-spies Aug 28, 2025
c67333c
Add masses to system
johannes-spies Aug 28, 2025
a25e9b0
Add a lot of debug outputs
johannes-spies Sep 1, 2025
0b466e3
Make FlashMD work
johannes-spies Sep 2, 2025
7eea907
Remove debug output statements
johannes-spies Sep 2, 2025
efc73ba
Update to metatensor-torch 0.8.0 and metatomic 0.1.4
Luthaf Sep 11, 2025
6190b0a
Comply with new metatrain model output format
johannes-spies Sep 16, 2025
7d3c512
Merge branch 'metatomic' into flashmd
johannes-spies Sep 16, 2025
2d501af
Make it compatible with `fix langevin` and `fix press/langevin`
frostedoyster Nov 10, 2025
362f13a
Add fix metatomic: ML-driven position and momentum prediction with Ko…
Copilot Nov 12, 2025
6645c98
Merge branch 'metatomic' into flashmd
frostedoyster Nov 12, 2025
dece8cc
Update due to merge
frostedoyster Nov 12, 2025
e4786dd
Revert some unintended changes
frostedoyster Nov 12, 2025
1290fd5
Fix some reviewer comments
frostedoyster Nov 12, 2025
3047041
Address more reviewer comments
frostedoyster Nov 12, 2025
48c4530
More reviewer comments
frostedoyster Nov 12, 2025
4210023
Fix bug
frostedoyster Nov 12, 2025
b727ced
Address reviewer comments
frostedoyster Nov 13, 2025
9e06a37
Add TODO for group-based selected atoms
frostedoyster Nov 13, 2025
96ee66c
More cleaning up
frostedoyster Nov 13, 2025
94195de
Add center of mass constraints
frostedoyster Nov 13, 2025
c4f361a
Add comments about compatibility with PLUMED
frostedoyster Nov 13, 2025
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