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Collective changes from my absence #293

Merged
merged 38 commits into from
Jul 23, 2024
Merged

Collective changes from my absence #293

merged 38 commits into from
Jul 23, 2024

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M-R-Schaefer
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  • added feature model useful for enhanced sampling
  • added simple mean energy shift
  • cleaned up input sections related to model ensembles
  • allow for access to last layer features in ASE calculator
  • fixed erroneous multiplication with 1/sqrt(nfeatures) in gradient features
  • added force features to BAL

PythonFZ
PythonFZ reviewed Jul 17, 2024
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I just briefly read over it and left some comments. Looking forward to test the shallow ensembles. I think the yaml example files should be a bit clearer with respect to the ensemble / the ensemble type should be documented somewhere.

apax/cli/templates/train_config_full.yaml Outdated
Comment on lines 46 to 47
ensemble: null

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Just for my future training runs: n_models has been renamed ensemble but is still int|None?

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no, ensemble lets' you choose the kind of ensemble, hoe many members and in the case of shallow ensembles, whether or not to compute force variance.

Tetracarbonylnickel
Tetracarbonylnickel requested changes Jul 22, 2024
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pre-commit.ci autofix

@M-R-Schaefer M-R-Schaefer requested a review from PythonFZ July 22, 2024 10:02
Tetracarbonylnickel
Tetracarbonylnickel reviewed Jul 22, 2024
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are the examples still working? I see no changes there and a lot of changes in the configs. Can imagine that this causes problems.

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are the examples still working? I see no changes there and a lot of changes in the configs. Can imagine that this causes problems.

the only part of the config which has changed is the ensemble section and we don't use ensembles in the examples.
I ran them all again and they work without modification.

Tetracarbonylnickel
Tetracarbonylnickel approved these changes Jul 23, 2024
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looks good for me.

@M-R-Schaefer M-R-Schaefer merged commit 15bc702 into dev Jul 23, 2024
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@M-R-Schaefer M-R-Schaefer mentioned this pull request Jul 24, 2024
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@Tetracarbonylnickel Tetracarbonylnickel Tetracarbonylnickel approved these changes

@PythonFZ PythonFZ Awaiting requested review from PythonFZ

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@M-R-Schaefer @PythonFZ @Tetracarbonylnickel