metatomic-torch v0.1.14

This is a patch release of metatomic-torch, allowing to create the sphinx documentation classes (when METATOMIC_IMPORT_FOR_SPHINX=1 is set in the environment), so downstream packages can create instances at the top level and not error when building their documentation.

metatomic-torchsim v0.1.3

In this release of metatomic-torchsim: non_conservative in MetatomicCalculator now also accepts "forces" and "stress" in addition to True/False. "forces" reads forces directly from the model while still computing stress via autograd; "stress" does the reverse.

metatomic-torch v0.1.13

This release of metatomic-torch adds support for PyTorch 2.12 in the pre-build PyPI wheels.

metatomic-torch v0.1.12

This new release of metatomic-torch comes with the following changes:

• Added support for metatensor-torch v0.9.0

• Added support for PyTorch v2.11

• ModelOutput::per_atom is deprecated, and will be replaced by the more generic ModelOutput::sample_kind, which can take the values of "atom" (per_atom = true), "system" (per_atom = false), and "atom_pair"

• Unit expression parser supporting compound expressions (kJ/mol/A^2, (eV*u)^(1/2), etc.) with automatic dimensional validation

• 2-argument unit_conversion_factor(from_unit, to_unit) that parses arbitrary unit expressions and checks dimensional compatibility

• 3-argument unit_conversion_factor(quantity, from_unit, to_unit) is deprecated; the quantity parameter is ignored

• ModelOutput.quantity field is deprecated, since it is no longer required for unit conversion.

• Added unit_dimension_for_quantity() to get the physical dimension (i.e. energy, length, …) corresponding to a standard quantity (output/input) in metatomic.

• metatomic.torch.ase_calculator has been split into a separate metatomic-ase package. The code is temporarily re-exported from the old path, but all users are encouraged to update to explicitly requiring metatomic-ase as a dependency and changing from metatomic.torch.ase_calculator import MetatomicCalculator to from metatomic_ase import MetatomicCalculator

metatomic-ase v0.1.1

In this release of metatomic-ase: non_conservative in MetatomicCalculator now also accepts "forces" and "stress" in addition to True/False. "forces" reads forces directly from the model while still computing stress via autograd; "stress" does the reverse.

metatomic-torchsim-v0.1.3-rc1

Make a new release candidate of everything

metatomic-torch-v0.1.12-rc2

Release metatomic-torch v0.1.12-rc2

metatomic-torch-v0.1.12-rc1

Make a new release candidate of everything

metatomic-ase-v0.1.1-rc1

Make a new release candidate of everything

metatomic-torchsim-v0.1.2

This release removes the upper-version pin on torch-sim-atomistic to make updating the code in there that re-exports this package easier.