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## Expected behavior ##
The `center_of_mass` method is only accessible when information about masses is present.
## Actual behavior ##
Due to the fact that the guesser returns a mass of 0 for…
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United-atom types are quite popular in "data driven" force fields. For hydrocarbons the "virtual site" is located on the carbon atoms while the hydrogens are not accounted for explicitly. Hydrogens …
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The name `metatensor-models` is a bit long, and there is some confusion between the code here and the code in `metatensor.torch.atomistic`.
It might be worth to pick a new name for this repo instea…
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- [x] Add labels
- [x] Update labels
**Category details:**
Update labels:
- [x] Change incorrectly hyphenated labels, including new labels below.
- Affected labels: All labels pre…
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```
from metatensor.torch.atomistic import ModelOutput
ModelOutput(
"hello",
quantity="",
unit="",
per_atom=True,
)
```
results in
`RuntimeError: !argument.default_val…
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Issue corresponding to 1) commit c850b31 and its corresponding README update f99194f ...
> closing add project issues #21, #23, #28, #29, #30, #31, #35, #36, #37, #39, #44, #45, #49, #54, #66, #67…
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Major list update 2024-08. Postponed from 2024-01, 2024-03, 2024-06.
Previous major updates in issues #181, #94.
For the procedure, reusing the **Major List Update How-To** from issue #94 comme…
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Even though PET is in the code base for a while it has not any documentation page. A minimal help page would help new users to use the model.
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Hello all!
Right now, after training from command line is complete, evaluation routine terminates with the following error:
```
[2024-04-04 17:30:46][INFO] - Evaluating training dataset
Error …
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