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Ep/ensemble calc#537

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jnsLs wants to merge 61 commits intomasteratomistic-machine-learning/schnetpack:masterfrom ep/ensemble_calcatomistic-machine-learning/schnetpack:ep/ensemble_calcCopy head branch name to clipboard

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Commits

Commits on Dec 16, 2022

• Changed header levels, reformatted yaml for docs

  mgastegger

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• Added materials tutorial to docs index

  mgastegger

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Commits on Mar 13, 2023

• tutorial doc

  jnsLs

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Commits on Mar 14, 2023

• added ensemble

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Commits on Mar 15, 2023

• optimizer uses doubles now

  jnsLs

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Commits on Mar 20, 2023

• fixed model loading, in LBGFS no epsilon is added, div. by zero is possible

  jnsLs

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• matmul to dot in update function

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Commits on Mar 21, 2023

• removed history refresh

  jnsLs

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• Merge branch 'master' of https://github.com/jnsLs/schnetpack into batchwise_opt_w_calc

  jnsLs

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• Merge pull request #513 from jnsLs/batchwise_opt_w_calc

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Commits on Apr 6, 2023

• detach before storing previous inputs in skin nbh list

  jnsLs

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• Merge branch 'master' into jl/batchwise-and-ensemble

  jnsLs

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• removed property_map from calculator

  jnsLs

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• separated single bw_calculator and ensemble bw_calculator

  jnsLs

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• fixed small bug in ensemble bw_calculator

  jnsLs

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• Merge branch 'jl/fix_pl' into jl/batchwise-and-ensemble

  jnsLs

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Commits on Apr 17, 2023

• this should allow to also use higher lammps versions. (not tested yet)

  stefaanhessmann

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Commits on Apr 21, 2023

• update installation command for creating environment

  stefaanhessmann

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• updated docstrings and added TODOs

  jnsLs

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• Merge branch 'master' of https://github.com/atomistic-machine-learning/schnetpack into jl/batchwise-and-ensemble

  jnsLs

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• revised doc strings and property keys

  jnsLs

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Commits on Apr 26, 2023

• Merge pull request #1 from epens94/sh-jl/update_lammps

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• Merge pull request #2 from epens94/mg/docs_tut05

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  epens94

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• Merge pull request #3 from epens94/jl/batchwise-and-ensemble

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  epens94

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• Add Ensemble Calculator Class

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  epens94

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Commits on May 13, 2023

• change detach to cpu direct in calculate function

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  epens94

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• ensemble calculator inherit direct from

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  epens94

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• add functionality to pass preloaded model to

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  epens94

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Commits on May 14, 2023

• updates

  

  epens94

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• updates

  

  epens94

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• Merge branch 'atomistic-machine-learning:master' into ep/ensemble_calc

  epens94

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• remove scripts

  

  epens94

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• clean up

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  epens94

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• Merge pull request #535 from epens94/ep/ensemble_calc

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  epens94

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• set calculator durch mol.calc ersetzt

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  epens94

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• Merge pull request #536 from epens94/ep/ensemble_calc

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  epens94

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Commits on May 15, 2023

• cleaned up

  jnsLs

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Commits on May 16, 2023

• ensemble calculator works for single structures

  jnsLs

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• cleaned up

  jnsLs

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• added test_qm9.db again

  jnsLs

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• cleaned up how to ensemble script

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• removed model_results

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Commits on May 17, 2023

• EnsembleCalculator working, now working on batchwise calculator

  jnsLs

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• BatchwiseEnsembleCalculator is working

  jnsLs

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• EnsembleCalculator inherits from SpkCalculator

  jnsLs

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• Implemented BatchwiseCalculator

  jnsLs

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• added new ethanol model and working on howto_batchwise_relaxations.ipynb

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• reorganized files and using howto notebooks for testing

  jnsLs

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Commits on May 18, 2023

• ensemble average strategy made more general

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  epens94

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• Merge pull request #541 from epens94/ep/ensemble_calc

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  epens94

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Commits on May 19, 2023

• fixed model type issue in calculator (double/single precision)

  jnsLs

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• cleaned up format

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• cleaned up notebooks

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• improved doc strings and more modular calculator classes

  jnsLs

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• reorganized files a bit

  jnsLs

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Commits on Jun 7, 2023

• fixed stress format bug

  jnsLs

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• renamed ensemble strategies

  jnsLs

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Commits on Jun 11, 2023

• add simple mean and std as

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  epens94

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• Merge pull request #547 from epens94/ep/ensemble_calc

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  epens94

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Commits on Jun 13, 2023

• improved howto notebook and fixed small bugs in the ensemble strategies

  jnsLs

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Commits on Jul 10, 2023

• added second ethanol model and input_dtype and output_dtype can be specified separately

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