metatomic-torch v0.1.4
·
9 commits
to main
since this release
A new release of metatomic-torch adding support for the following:
- The ASE
MetatomicCalculator
will now send warnings if the model predicts a high per-atom uncertainty for its energy output. - We now have two new standard outputs:
positions
andmomenta
, which can be used for direct structure prediction and
bypassing time integration. System.to
accepts anon_blocking
argument, with the same meaning astorch.Tensor.to
.
- The code is now compatible with metatensor-torch v0.8.0
- The code is now compatible torch v2.8