IntelLabs/matsciml

Issues

• [Feature request]: Refactor `FAENet` to not require `torch_scatter`

  #313 opened 2 months ago by laserkelvin
  0

• [Bug]: PyG implementation of `EGNN` fails with newer versions of PyG

  #311 opened 2 months ago by laserkelvin
  0

• [Bug]: `FAENet` uses a different periodic boundary condition implementation

  #309 opened 2 months ago by laserkelvin
  0

• [Bug]: `Lattice` objects created are inconsistent with existing ones

  #304 opened 3 months ago by laserkelvin
  0

• [Feature request]: Migrate from `pytorch_lightning` to `lightning`

  #297 opened 3 months ago by laserkelvin
  0

• [Feature request]: Missing documentation pages

  #280 opened 4 months ago by laserkelvin
  0

• A list of commonly tweaked parameters and how to tweak them in the experiment CLI

  #282 opened 3 months ago by laserkelvin
  1

• [Feature request]: Support `*args` unpacking when creating classes in the experiment CLI

  #290 opened 3 months ago by laserkelvin
  0

• Not all autogenerated docs have detailed docstrings; the method docstring is not being used by

  #285 opened 4 months ago by laserkelvin
  0

• [Bug]: ase calculator breaks when using MACE checkpoint

  #275 opened 4 months ago by lory-w
  0

• [Bug]: `MaterialsTrajectoryDataset` has no devset

  #268 opened 5 months ago by laserkelvin
  0

• [Feature request]: Refactor `MaterialsProjectDataset` to not serialize `pymatgen` `Structures` in LMDB

  #267 opened 5 months ago by laserkelvin
  0

• [Feature request]: Improve interfacing between encoders and output heads

  #265 opened 5 months ago by laserkelvin
  0

• [Feature request]: Allow weights transfer and/or restarting from earlier checkpoint with experiment CLI

  #263 opened 5 months ago by laserkelvin
  0

• [Bug]: Graph Construction Bug When Periodic Properties Transform Not Used

  #227 opened 5 months ago by melo-gonzo
  1

• [Feature request]: Refactor atomic data into joint module

  #253 opened 5 months ago by laserkelvin
  0

• [Bug]: Models missing from registry

  #111 opened 6 months ago by laserkelvin
  0

• [Feature request]: Improve functionality of `GradientCheckCallback` by recording skipped samples

  #231 opened 7 months ago by laserkelvin
  0

• [Feature request]: PyG installation instructions (esp. for XPUs)

  #166 opened 7 months ago by chaitjo
  5

• [Feature request]: Reconciling multi task models with `ase` `Calculator` interface.

  #217 opened 7 months ago by laserkelvin
  2

• [Feature request]: MultiTaskLitModule Refactor

  #225 opened 7 months ago by melo-gonzo
  0

• [Feature request]: Load and Use Wrapped Models 'As Is' From External Pretrained Checkpoint

  #223 opened 7 months ago by melo-gonzo
  0

• [Feature request]: `ase` Trajectory logging to standard output

  #216 opened 7 months ago by laserkelvin
  0

• [Bug]: SAM Callback Fails in MultiData MultiTask Setting With All `None` Param Gradients

  #188 opened 8 months ago by melo-gonzo
  3

• [Bug]: SAM callback fails to process losses in multi-data and multi-task pipelines.

  #184 opened 8 months ago by melo-gonzo
  1

• [Bug]: SAM callback does not work for `ForceRegressionTask`

  #181 opened 8 months ago by laserkelvin
  2

• [Feature request]: Flexibility in label transformations

  #160 opened 9 months ago by laserkelvin
  0

• Implement abstract label transformation interface, including caching mechanism

  #162 opened 9 months ago by laserkelvin
  0

• [Feature request]: Refactor MACE to be compatible with task abstractions

  #114 opened 9 months ago by laserkelvin
  1

• [Bug]: CI tests do not always use the latest code version

  #155 opened 9 months ago by laserkelvin
  0

• [Bug]: unused parameters in m3gnet

  #137 opened 9 months ago by JonathanSchmidt1
  2

• [Bug]: `matsciml` installation fails because of `dgl` distribution

  #138 opened 9 months ago by laserkelvin
  1

• [Bug]: magtl generator/num_worker/gpu issue

  #105 opened 10 months ago by JonathanSchmidt1
  8

• [Bug]: MACE fails to JIT compile with Python 3.10 union type hints

  #123 opened 10 months ago by laserkelvin
  0

• [Feature request]: Dockerfile Update

  #118 opened 10 months ago by melo-gonzo
  0

• Run formatter and linter on vanilla MACE codebase

  #116 opened a year ago by laserkelvin
  0

• [Feature request]: Interface to atomic properties

  #115 opened a year ago by laserkelvin
  0

• [Bug]: Both the schnet_dgl and the egnn_pyg example fail with ddp

  #106 opened a year ago by JonathanSchmidt1
  3

• [Feature request]: Homogenization of data structures and physical representations

  #104 opened a year ago by laserkelvin
  1

• [Bug]: m3gnet_dgl example fails due to AttributeError: 'Tensor' object has no attribute 'system_embedding'

  #92 opened a year ago by JonathanSchmidt1
  4

• [Feature request]: Support using intermediate embeddings

  #99 opened a year ago by laserkelvin
  1

• [Feature request]: Run pre-commit on entire package to ensure consistent formatting

  #71 opened a year ago by melo-gonzo
  1

• Example on how to create your own lmdb dataset for training.

  #85 opened a year ago by JonathanSchmidt1
  1

• [Feature request]: Standardized data structure for datasets

  #97 opened a year ago by laserkelvin
  0

• [Bug]: pytorch_geometric import when not installed in datasets.transformation.frame_averaging

  #91 opened a year ago by JonathanSchmidt1
  1

• [Bug]: the arguments of Union are not correct

  #88 opened a year ago by bmuaz
  4

• [Bug]: remove_self_loops() function is missing

  #87 opened a year ago by bmuaz
  0

• [Feature request]: Allow user specified reductions for embeddings

  #82 opened a year ago by laserkelvin
  1

• [Bug]: Incorrect Key In OutputHead

  #77 opened a year ago by melo-gonzo
  0

• [Bug]: Normalization keys mismatch fails silently

  #75 opened a year ago by laserkelvin
  0