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Bumps matgl from 1.3.0 to 2.0.2.

Release notes

Sourced from matgl's releases.

v2.0.2

  • QET (Charge-Equilibrated TensorNet) architecture and pre-trained weights are added!
  • Begun a migration to Pytorch-Geometric over the now-deprecated DGL. So far, only vanilla TensorNet has been implemented in PYG). DGL models still work but require a manual setup (change of backend and installation of DGL).

v2.0.1

  • QET (Charge-Equilibrated TensorNet) architecture and pre-trained weights are added!
  • Begun a migration to Pytorch-Geometric over the now-deprecated DGL. So far, only vanilla TensorNet has been implemented in PYG). DGL models still work but require a manual setup (change of backend and installation of DGL).

v2.0.0

  • QET (Charge-Equilibrated TensorNet) architecture and pre-trained weights are added!
  • Begun a migration to Pytorch-Geometric over the now-deprecated DGL. So far, only vanilla TensorNet has been implemented in PYG). DGL models still work but require a manual setup (change of backend and installation of DGL).
Changelog

Sourced from matgl's changelog.

2.0.2

  • QET (Charge-Equilibrated TensorNet) architecture and pre-trained weights are added!
  • Begun a migration to Pytorch-Geometric over the now-deprecated DGL. So far, only vanilla TensorNet has been implemented in PYG). DGL models still work but require a manual setup (change of backend and installation of DGL).

1.2.7

  • Use original custom RemoteFile rather than fsspec, which is very finicky with SSL connections.
  • _create_directed_line_graph error handling (@​bowen-bd)
  • Update Import Alias for lightning (@​jcwang587)
  • Add nvt_nose_hoover to MD ensemble (@​bowen-bd)
  • Allow training of magmom when no line graph presents (@​bowen-bd)
  • Allow disable BondGraph in CHGNet (@​bowen-bd)

1.2.6

  • Fix missing torchdata dependency for Linux.

1.2.5

  • Dependency pinning now is platform specific. Linux based systems can now work with latest DGL and torch.

1.2.3

  • Fix dependency issues with DGL. Pinning to DGL<=2.1.0 for now, which have versions for all OSes.

1.2.1

  • Bug fix for pbc dtype on Windows systems.

1.2.0

  • Release of MatPES-based models.
  • Pin DGL and PyTorch dependencies to 2.2.0 to ensure compatibility with Mac.

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.

... (truncated)

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Bumps [matgl](https://github.com/materialsvirtuallab/matgl) from 1.3.0 to 2.0.2.
- [Release notes](https://github.com/materialsvirtuallab/matgl/releases)
- [Changelog](https://github.com/materialsvirtuallab/matgl/blob/main/changes.md)
- [Commits](materialsvirtuallab/matgl@v1.3.0...v2.0.2)

---
updated-dependencies:
- dependency-name: matgl
  dependency-version: 2.0.2
  dependency-type: direct:development
  update-type: version-update:semver-major
...

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@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update python code labels Nov 17, 2025
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