Skip to content

Conversation

@dependabot
Copy link
Contributor

@dependabot dependabot bot commented on behalf of github Dec 1, 2025

Bumps matgl from 1.3.0 to 2.0.4.

Release notes

Sourced from matgl's releases.

v2.0.4

  • Bug fix for matgl.graph.data and matgl.graph.converter imports for different backends.

v2.0.3

  • Bug fix for matgl.ext.pymatgen import for different backends.

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.

2.0.4

  • Bug fix for matgl.graph.data and matgl.graph.converter imports for different backends.

2.0.3

  • Bug fix for matgl.ext.pymatgen import for different backends.

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

... (truncated)

Commits
  • ad76683 Update version.
  • 7154ef1 Fixes #689. Bug fix for missing imports due to new PYG backend.
  • 50e70bf Updated changelog.
  • 84d9a95 Updated changelog.
  • 0e17dee Merge branch 'main' of github.com:materialsvirtuallab/matgl
  • 3b6c7b3 Bug fix for import of pymatgen Molecule2Graph and Structure2Graph.
  • 68a7243 Update lightning requirement (#687)
  • 819bbce Remove ExpCellFilter option from relax method (#684)
  • 80b351e Added back TrajectoryObserver (#686)
  • 30f0ed5 Remove ase_cellfilter parameter from relax (#685)
  • Additional commits viewable in compare view

Dependabot compatibility score

Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting @dependabot rebase.


Dependabot commands and options

You can trigger Dependabot actions by commenting on this PR:

  • @dependabot rebase will rebase this PR
  • @dependabot recreate will recreate this PR, overwriting any edits that have been made to it
  • @dependabot merge will merge this PR after your CI passes on it
  • @dependabot squash and merge will squash and merge this PR after your CI passes on it
  • @dependabot cancel merge will cancel a previously requested merge and block automerging
  • @dependabot reopen will reopen this PR if it is closed
  • @dependabot close will close this PR and stop Dependabot recreating it. You can achieve the same result by closing it manually
  • @dependabot show <dependency name> ignore conditions will show all of the ignore conditions of the specified dependency
  • @dependabot ignore this major version will close this PR and stop Dependabot creating any more for this major version (unless you reopen the PR or upgrade to it yourself)
  • @dependabot ignore this minor version will close this PR and stop Dependabot creating any more for this minor version (unless you reopen the PR or upgrade to it yourself)
  • @dependabot ignore this dependency will close this PR and stop Dependabot creating any more for this dependency (unless you reopen the PR or upgrade to it yourself)

@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update python code labels Dec 1, 2025
Bumps [matgl](https://github.com/materialsvirtuallab/matgl) from 1.3.0 to 2.0.4.
- [Release notes](https://github.com/materialsvirtuallab/matgl/releases)
- [Changelog](https://github.com/materialsvirtuallab/matgl/blob/main/changes.md)
- [Commits](materialyzeai/matgl@v1.3.0...v2.0.4)

---
updated-dependencies:
- dependency-name: matgl
  dependency-version: 2.0.4
  dependency-type: direct:development
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot force-pushed the dependabot/pip/matgl-2.0.4 branch from 97df89f to ba93d08 Compare December 3, 2025 16:53
@github-actions github-actions bot merged commit eb3053f into main Dec 3, 2025
15 checks passed
@github-actions github-actions bot deleted the dependabot/pip/matgl-2.0.4 branch December 3, 2025 17:06
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

dependencies Pull requests that update a dependency file python Pull requests that update python code

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant