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ae97785
Pure-torch version implemented by chatty and claude
GardevoirX May 4, 2026
27d846a
Formatting
GardevoirX May 4, 2026
916d204
A little bit more comments
GardevoirX May 4, 2026
79ee289
Remove a over-defensive patch
GardevoirX May 4, 2026
d84afcc
Formatting
GardevoirX May 4, 2026
f31e5f0
Update python/metatomic_torch/metatomic/torch/dftd3.py
GardevoirX May 6, 2026
3e2ec33
Update python/metatomic_torch/metatomic/torch/dftd3.py
GardevoirX May 6, 2026
7d7cdaa
Updates according to reviewer's comments
GardevoirX May 6, 2026
cc48c85
Formatting
GardevoirX May 6, 2026
60b70c2
Update the unit conversion logic
GardevoirX May 6, 2026
ea3abde
Allow D3 wrapper to load parameters from local file automatically, an…
GardevoirX May 6, 2026
65d6209
Formatting
GardevoirX May 6, 2026
2e30d66
Support non-conservative cases
GardevoirX May 7, 2026
cd0444f
Formatting
GardevoirX May 7, 2026
798e4c9
Enable `select_atoms`
GardevoirX May 7, 2026
254235f
Improve the error and warning strings
GardevoirX May 7, 2026
27ae1a7
Sophisticated treatments to non conservative variants
GardevoirX May 7, 2026
f902968
Removed the logic of auto-correcting non-conservative outputs, and ad…
GardevoirX May 8, 2026
5f3a9da
Removed `MetatomicCalculator` from the tests
GardevoirX May 8, 2026
742978c
Allowed users to disable D3 corrections for certain types of atoms
GardevoirX May 8, 2026
3b0760a
Simplified the test codes and improved the naming
GardevoirX May 12, 2026
5c9458f
Fromatting
GardevoirX May 12, 2026
0dab7e1
Updated tests again
GardevoirX May 13, 2026
8dbbaf1
Apply suggestions from code review
GardevoirX May 20, 2026
dc087aa
Update to the parameter used by `simple-dftd3`
GardevoirX May 20, 2026
706cde4
Formatting
GardevoirX May 20, 2026
1308b8f
Directly calculate force/stress corrections for non-conservative outputs
GardevoirX May 22, 2026
4073c06
Formatting and removed an unused method
GardevoirX May 22, 2026
628ae98
Renaming and allow calculating derivatives of cn inside `_compute_cn`
GardevoirX May 29, 2026
55887e0
Add units in the documentation and allow for per-atom energies output
GardevoirX Jun 3, 2026
5750c58
Update documentation with the actual units of d3 parameters
GardevoirX Jun 5, 2026
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2 changes: 2 additions & 0 deletions python/metatomic_torch/MANIFEST.in
Original file line number Diff line number Diff line change
Expand Up @@ -8,3 +8,5 @@ include git_version_info
include metatomic-torch-*.tar.gz

recursive-include build-backend *.py

recursive-include metatomic/torch/data *.npz
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1,119 changes: 1,119 additions & 0 deletions python/metatomic_torch/metatomic/torch/dftd3.py

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1 change: 1 addition & 0 deletions python/metatomic_torch/pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -62,6 +62,7 @@ filterwarnings = [
"ignore:`torch.jit.script` is deprecated. Please switch to `torch.compile` or `torch.export`:DeprecationWarning",
"ignore:`torch.jit.save` is deprecated. Please switch to `torch.export`:DeprecationWarning",
"ignore:`torch.jit.load` is deprecated. Please switch to `torch.export`:DeprecationWarning",
"ignore:`torch.jit.script_method` is not supported in Python 3.14+:DeprecationWarning",
"ignore:`torch.jit.script` is not supported in Python 3.14+:DeprecationWarning",
"ignore:`torch.jit.save` is not supported in Python 3.14+:DeprecationWarning",
"ignore:`torch.jit.load` is not supported in Python 3.14+:DeprecationWarning",
Expand Down
3 changes: 2 additions & 1 deletion python/metatomic_torch/setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -350,6 +350,7 @@ def create_version_number(version):
"metatomic/torch/torch-*/bin/*",
"metatomic/torch/torch-*/lib/*",
"metatomic/torch/torch-*/include/*",
]
"metatomic/torch/data/*",
],
},
)
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