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@dependabot dependabot bot commented on behalf of github Aug 12, 2024

Bumps matgl from 0.9.2 to 1.1.3.

Release notes

Sourced from matgl's releases.

v1.1.3

What's Changed

New Contributors

Full Changelog: materialsvirtuallab/matgl@v1.1.2...v1.1.3

v1.1.2

  • Move AtomRef Fitting to numpy to avoid bug (@​BowenD-UCB)
  • NVE ensemble added (@​kenko911)
  • Migrate from pytorch_lightning to lightning.

v1.1.1

v1.1.0

v1.0.0

  • First 1.0.0 release to reflect the maturity of the matgl code! All changes below are the efforts of @​kenko911.
  • Equivariant TensorNet and SO3Net are now implemented in MatGL.
  • Refactoring of M3GNetCalculator and M3GNetDataset into generic PESCalculator and MGLDataset for use with all models instead of just M3GNet.
  • Training framework has been unified for all models.
  • ZBL repulsive potentials has been implemented.
Changelog

Sourced from matgl's changelog.

1.1.3

  • Improve the memory efficiency and speed of three-body interactions. (@​kenko911)
  • FrechetCellFilter is added for variable cell relaxation in Relaxer class. (@​kenko911)
  • Smooth l1 loss function is added for training. (@​kenko911)

1.1.2

  • Move AtomRef Fitting to numpy to avoid bug (@​BowenD-UCB)
  • NVE ensemble added (@​kenko911)
  • Migrate from pytorch_lightning to lightning.

1.1.1

1.1.0

1.0.0

  • First 1.0.0 release to reflect the maturity of the matgl code! All changes below are the efforts of @​kenko911.
  • Equivariant TensorNet and SO3Net are now implemented in MatGL.
  • Refactoring of M3GNetCalculator and M3GNetDataset into generic PESCalculator and MGLDataset for use with all models instead of just M3GNet.
  • Training framework has been unified for all models.
  • ZBL repulsive potentials has been implemented.
Commits
  • c8aad8f Update docs
  • 42b0549 Update Change Log
  • 07c48d6 Update the version of MatGL to 1.1.3 in pyproject.toml
  • f3afb34 Bump rexml from 3.3.2 to 3.3.3 in /docs (#298)
  • 133d023 Bump rexml from 3.2.8 to 3.3.2 in /docs (#297)
  • 283928f Correct the upper bound of torchdata from 0.8.1 to 0.8.0
  • a0d55b5 setup the upper bound of torchdata to avoid crash for users
  • 1378286 avoid using torchdata0.8.0 to prevent crash for pytest
  • d0bf202 remove the upper bound of torch version
  • 12e6c8e Remove unnecessary else statement for calculating magmom loss (#294)
  • Additional commits viewable in compare view

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Bumps [matgl](https://github.com/materialsvirtuallab/matgl) from 0.9.2 to 1.1.3.
- [Release notes](https://github.com/materialsvirtuallab/matgl/releases)
- [Changelog](https://github.com/materialsvirtuallab/matgl/blob/main/changes.md)
- [Commits](materialsvirtuallab/matgl@v0.9.2...v1.1.3)

---
updated-dependencies:
- dependency-name: matgl
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Aug 12, 2024
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Binder 👈 Launch a binder notebook on branch pyiron/node_library/dependabot/pip/matgl-1.1.3

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stale bot commented Apr 26, 2025

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs. Thank you for your contributions.

@stale stale bot added the stale label Apr 26, 2025
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