lab-cosmo metatrain issues

lab-cosmo / metatrain

Training and evaluating machine learning models for atomistic systems.

https://lab-cosmo.github.io/metatrain/

BSD 3-Clause "New" or "Revised" License

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issues

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Add non `_ATOMIC` hypers to PET

#284 PicoCentauri opened 3 minutes ago
0
Restarting is not the same as a single training run

#283 frostedoyster opened 2 hours ago
0
Metatensor disk dataset

#282 frostedoyster opened 17 hours ago
0
Add a Python evaluator?

#281 frostedoyster opened 2 days ago
0
Add a general torch CompositionModel

#280 PicoCentauri opened 3 days ago
0
Remove unsused metatensor.torch import

#279 PicoCentauri closed 3 days ago
0
Automatically Importing Rascaline's JSON Schema

#278 PicoCentauri opened 3 days ago
0
Missing hyperparameters in PET?

#277 frostedoyster opened 1 week ago
2
Upgrade to `metatensor-torch 0.5.2`

#276 frostedoyster closed 1 week ago
0
Fix device and dtype of exported models

#275 frostedoyster closed 2 days ago
0
Dramatic overhead of metatrain for MD in LAMMPS

#274 spozdn opened 1 week ago
4
Add presets?

#273 spozdn opened 1 week ago
9
Checkpoints are always exported in `float32` and `cpu`, no matter the data type of the checkpoint

#272 frostedoyster closed 2 days ago
0
Suggestions for closely matching allowed names

#271 PicoCentauri closed 3 days ago
3
Stop using macos-11 on CI, it is deprecated

#270 Luthaf closed 1 week ago
0
Create a `torch.nn.Module` for the composition weights

#269 PicoCentauri opened 2 weeks ago
1
pet documentation clarificaton

#268 spozdn closed 1 week ago
2
Add more run informations to the log

#267 PicoCentauri closed 3 days ago
2
Add a short range repulsive potential as baseline potential

#265 PicoCentauri opened 2 weeks ago
2
Use extensions in ASE example

#264 frostedoyster closed 2 weeks ago
0
Remove checks for `vesin`

#263 frostedoyster opened 2 weeks ago
0
Move saving checkpoints from model to trainer

#262 frostedoyster closed 2 weeks ago
4
No matching device

#261 PicoCentauri closed 2 weeks ago
1
Switch from `ase` neighbor lists to `vesin`

#260 frostedoyster closed 2 weeks ago
2
Rename `disp` to `strain`

#259 frostedoyster closed 3 weeks ago
0
Confusing error with PET when no GPU is available

#258 Luthaf closed 2 weeks ago
2
Non-distributed multi-GPU training

#257 frostedoyster opened 3 weeks ago
0
Add units to logging

#256 frostedoyster closed 3 weeks ago
0
Set units of `last-layer-features` to `unitless`

#255 frostedoyster closed 3 weeks ago
1
Change `mtm::` prefix to `mtt::`

#254 frostedoyster closed 3 weeks ago
0
Include units in errors wherever possible

#253 Luthaf closed 3 weeks ago
0
Distributing tests across multiple CPUs

#252 PicoCentauri closed 3 weeks ago
1
Implement `get_stats` for `Dataset` and print it before training

#251 frostedoyster closed 3 weeks ago
2
Add evaluation feature to README

#250 PicoCentauri closed 3 weeks ago
1
Remove excessive branching from `eval_model` logic

#249 frostedoyster closed 3 weeks ago
5
Uniform training and validation naming

#248 frostedoyster closed 3 weeks ago
8
Better training logging for GAP

#247 frostedoyster closed 3 weeks ago
0
Log dataset sizes

#246 frostedoyster closed 3 weeks ago
0
Reduce default logging interval to 5

#245 frostedoyster closed 3 weeks ago
0
Better GAP logging during training

#244 frostedoyster closed 3 weeks ago
0
Make model documentation uniform

#243 frostedoyster closed 3 weeks ago
2
Improve no-key error message in ase target parser

#242 PicoCentauri closed 3 weeks ago
9
Verify for unknown architecture fields

#241 PicoCentauri closed 1 week ago
11
Consistent naming for training and validation

#240 frostedoyster closed 3 weeks ago
0
Distributed training

#239 frostedoyster closed 3 weeks ago
4
`Systems` in tests

#238 frostedoyster closed 3 weeks ago
1
Fix small mistake

#237 frostedoyster closed 3 weeks ago
1
Train model for docs using GAP

#236 frostedoyster closed 3 weeks ago
2
Remove pre-trained model for docs

#235 frostedoyster closed 3 weeks ago
0
Wrong doc previews

#234 frostedoyster closed 3 weeks ago
2