Bump nequip from 0.6.1 to 0.10.0

[dependabot]

Bumps nequip from 0.6.1 to 0.10.0.

Release notes

Sourced from nequip's releases.

v0.10.0: OpenEquivariance Support

[0.10.0]

We are proud to announce the integration of OpenEquivariance, presented in [“An Efficient Sparse Kernel Generator for O(3)-Equivariant Deep Networks”](https://arxiv.org/abs/2501.13986) to the NequIP framework for accelerating NequIP GNN models, thanks to @​vbharadwaj-bk and @​asglover.

Information on how to use it can be found in the OpenEquivariance guide page.

At a glance, OpenEquivariance can be used for accelerating training by using nequip.model.modify in the config file:

training_module:
  _target_: nequip.train.EMALightningModule
... other training module configurations ...
model:
target: nequip.model.modify
modifiers:
- modifier: enable_OpenEquivariance
model:
target: nequip.model.NequIPGNNModel
seed: 123
model_dtype: float32
type_names: [C, H, O, Cu]
r_max: 5.0
num_layers: 4
l_max: 2
num_features: 32
# ... your standard model configuration ...

OpenEquivariance can be used to accelerate TorchScript inference in ASE by doing nequip-compile with --modifiers enable_OpenEquivariance:

nequip-compile /path/to/model.ckpt /path/to/compiled_model.nequip.pth \
  --mode torchscript \
  --device cuda \
  --target ase \
  --modifiers enable_OpenEquivariance

---

Changed

• Restructured user guide docs

Added

• OpenEquivariance acceleration for NequIP GNN models
• SortedNeighborListTransform for sorted neighborlists with permutation indices to get a sorted transpose
• Per-edge-type cutoff-aware neighborlist transform

... (truncated)

Changelog

Sourced from nequip's changelog.

[0.10.0]

Changed

• Restructured user guide docs

Added

• OpenEquivariance acceleration for NequIP GNN models
• SortedNeighborListTransform for sorted neighborlists with permutation indices to get a sorted transpose
• Per-edge-type cutoff-aware neighborlist transform

[0.9.1]

Changed

• Revamped docs

[0.9.0]

Changed

• [Breaking] nequip-compile CLI: --input-path and --output-path are now positional arguments instead of flags
• [Breaking] nequip-package build CLI: --ckpt-path and --output-path are now positional arguments instead of flags

[0.8.0]

Added

• MD22 datamodule
• PerTypeScaleShift model modifier to enable changing the per-type atomic energy scales and shifts of a pretrained model for fine-tuning

Changed

• [Breaking] packaged model file metadata format: NOTE that packaged models before this version will no longer be compatible, and models must be repackaged from checkpoints
• [Breaking] nequip-package API: users must now specify nequip-package build to construct packaged model files or nequip-package info to inspect the metadata of packaged model files
• per_type_energy_scales and per_type_energy_shifts are expected to be in dict format; warnings will be thrown if they are provided as lists, and this will become errors in later major releases
• [Breaking] InteractionBlock of NequIP model refactored such that checkpoint files from previous versions will not work with this version

Removed

• [Breaking] train-time TorchScript

[0.7.1]

Fixed

• Update outdated descriptions for parity_plot.py

Added

• Increase docs coverage
• StressSignFlipTransform as a data transform to flip the sign of datasets that come with the opposite stress sign convention as used in the NequIP framework
• int_div and int_mul resolvers for integer arithmetic in config files, e.g. half_width: ${int_div:${width},2}

Changed

• Renamed examples -> misc directory

... (truncated)

Commits

• e8a60ad update broken links for docs
• 5aa3d1c tidy data unittests
• 5decd08 update CHANGELOG
• 54217ac link to standard keys for ase dataset docstring
• 29c877b restructure user guide docs
• 94837fc update metrics docs
• 59690b6 change order of neighborlist and atom type transforms, and make note in data ...
• 002295e add verbose error message for neighborlist with per-edge-type cutoffs but no ...
• 09ee122 update per-edge-type cutoffs to default to r_max when entries are not provided
• 419706e add data transforms test for per-edge-type-cutoff neighborlist
• Additional commits viewable in compare view

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[dependabot]

Superseded by #400.